4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C71H90F3N21O7 — CID 161419221

IUPAC4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4CNC(=O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4cnccn4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H30N8O2.C24H33N7O3.C23H27F3N6O2/c1-16(15-34-2)29-24-27-12-23-21(9-22(32(23)30-24)17-3-5-20(33)6-4-17)18-10-28-31(13-18)14-19-11-25-7-8-26-19;1-15(14-34-2)28-24-26-11-22-20(8-21(31(22)29-24)17-3-5-19(32)6-4-17)18-10-27-30(13-18)12-16-7-23(33)25-9-16;1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-13,16-17,20,33H,3-6,14-15H2,1-2H3,(H,29,30);8,10-11,13,15-17,19,32H,3-7,9,12,14H2,1-2H3,(H,25,33)(H,28,29);7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t16-,17?,20?;15-,16?,17?,19?;13-,14?,17?/m000/s1
InChIKeyVWMQQUCFAICFHU-QZBROEGSSA-N
MW1406.63 g/mol
LogP9.01
Rot. Bonds22

About 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 161419221) has the molecular formula C71H90F3N21O7 and a molecular weight of 1406.63 g/mol. Its IUPAC name is 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID161419221
Molecular FormulaC71H90F3N21O7
Molecular Weight1406.63 g/mol
Exact Mass1405.73
IUPAC Name4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4CNC(=O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4cnccn4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H30N8O2.C24H33N7O3.C23H27F3N6O2/c1-16(15-34-2)29-24-27-12-23-21(9-22(32(23)30-24)17-3-5-20(33)6-4-17)18-10-28-31(13-18)14-19-11-25-7-8-26-19;1-15(14-34-2)28-24-26-11-22-20(8-21(31(22)29-24)17-3-5-19(32)6-4-17)18-10-27-30(13-18)12-16-7-23(33)25-9-16;1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-13,16-17,20,33H,3-6,14-15H2,1-2H3,(H,29,30);8,10-11,13,15-17,19,32H,3-7,9,12,14H2,1-2H3,(H,25,33)(H,28,29);7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t16-,17?,20?;15-,16?,17?,19?;13-,14?,17?/m000/s1
InChIKeyVWMQQUCFAICFHU-QZBROEGSSA-N
XLogP9.01
TPSA338.32 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.63
LogP ≤ 59.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

US20240368194, Example 44
CID 171572352
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 25030607
[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68966168
[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 69239888
N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598562
N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598725
N-[3-(difluoromethyl)-1-[4-[[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599296
N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599456
3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
CID 155178579
[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridin-3-yl]-morpholin-4-ylmethanone
CID 155178636
4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178673
2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 155178676

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 161419221) is 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4CNC(=O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4cnccn4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is VWMQQUCFAICFHU-QZBROEGSSA-N. The full InChI is InChI=1S/C24H30N8O2.C24H33N7O3.C23H27F3N6O2/c1-16(15-34-2)29-24-27-12-23-21(9-22(32(23)30-24)17-3-5-20(33)6-4-17)18-10-28-31(13-18)14-19-11-25-7-8-26-19;1-15(14-34-2)28-24-26-11-22-20(8-21(31(22)29-24)17-3-5-19(32)6-4-17)18-10-27-30(13-18)12-16-7-23(33)25-9-16;1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-13,16-17,20,33H,3-6,14-15H2,1-2H3,(H,29,30);8,10-11,13,15-17,19,32H,3-7,9,12,14H2,1-2H3,(H,25,33)(H,28,29);7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t16-,17?,20?;15-,16?,17?,19?;13-,14?,17?/m000/s1.
What are the key properties of 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1406.63 g/mol, XLogP of 9.01, 22 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 161419221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).