4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C68H85F5N16O5 — CID 158102989

IUPAC4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOC[C@H](C)Nc1ncc2c(-c3cc(C)nc(C)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)C(F)F)ncc23)ccn1
InChIInChI=1S/C24H29F3N6O2.C23H31N5O2.C21H25F2N5O/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15;1-14-9-18(10-15(2)25-14)20-11-21(17-5-7-19(29)8-6-17)28-22(20)12-24-23(27-28)26-16(3)13-30-4;1-12-9-15(7-8-24-12)17-10-18(14-3-5-16(29)6-4-14)28-19(17)11-25-21(27-28)26-13(2)20(22)23/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31);9-12,16-17,19,29H,5-8,13H2,1-4H3,(H,26,27);7-11,13-14,16,20,29H,3-6H2,1-2H3,(H,26,27)/t14-,15?,18?;16-,17?,19?;13-,14?,16?/m000/s1
InChIKeyFPMLBMKAZIWVMU-DZCRKSOSSA-N
MW1301.52 g/mol
LogP12.32
Rot. Bonds17

About 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide

4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 158102989) has the molecular formula C68H85F5N16O5 and a molecular weight of 1301.52 g/mol. Its IUPAC name is 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID158102989
Molecular FormulaC68H85F5N16O5
Molecular Weight1301.52 g/mol
Exact Mass1300.68
IUPAC Name4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOC[C@H](C)Nc1ncc2c(-c3cc(C)nc(C)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)C(F)F)ncc23)ccn1
InChIInChI=1S/C24H29F3N6O2.C23H31N5O2.C21H25F2N5O/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15;1-14-9-18(10-15(2)25-14)20-11-21(17-5-7-19(29)8-6-17)28-22(20)12-24-23(27-28)26-16(3)13-30-4;1-12-9-15(7-8-24-12)17-10-18(14-3-5-16(29)6-4-14)28-19(17)11-25-21(27-28)26-13(2)20(22)23/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31);9-12,16-17,19,29H,5-8,13H2,1-4H3,(H,26,27);7-11,13-14,16,20,29H,3-6H2,1-2H3,(H,26,27)/t14-,15?,18?;16-,17?,19?;13-,14?,16?/m000/s1
InChIKeyFPMLBMKAZIWVMU-DZCRKSOSSA-N
XLogP12.32
TPSA255.56 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.52
LogP ≤ 512.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 146410657
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide
CID 155178357
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
CID 155178543
4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide
CID 155178553
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide
CID 155178554
4-[5-[4-[[2-[4-[2-(1,1-Difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178616
5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide
CID 155178634
[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
5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 155178645

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 158102989) is 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COC[C@H](C)Nc1ncc2c(-c3cc(C)nc(C)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cncc(C(=O)N(C)C)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)C(F)F)ncc23)ccn1.
What is the InChIKey of 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is FPMLBMKAZIWVMU-DZCRKSOSSA-N. The full InChI is InChI=1S/C24H29F3N6O2.C23H31N5O2.C21H25F2N5O/c1-14(10-24(25,26)27)30-23-29-13-21-19(16-8-17(12-28-11-16)22(35)32(2)3)9-20(33(21)31-23)15-4-6-18(34)7-5-15;1-14-9-18(10-15(2)25-14)20-11-21(17-5-7-19(29)8-6-17)28-22(20)12-24-23(27-28)26-16(3)13-30-4;1-12-9-15(7-8-24-12)17-10-18(14-3-5-16(29)6-4-14)28-19(17)11-25-21(27-28)26-13(2)20(22)23/h8-9,11-15,18,34H,4-7,10H2,1-3H3,(H,30,31);9-12,16-17,19,29H,5-8,13H2,1-4H3,(H,26,27);7-11,13-14,16,20,29H,3-6H2,1-2H3,(H,26,27)/t14-,15?,18?;16-,17?,19?;13-,14?,16?/m000/s1.
What are the key properties of 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 1301.52 g/mol, XLogP of 12.32, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 158102989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).