4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C64H86F3N17O6 — CID 161456652

IUPAC4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3ccn(C)n3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1
InChIInChI=1S/C22H26F3N5O.C22H32N6O3.C20H28N6O2/c1-13-9-16(7-8-26-13)18-10-19(15-3-5-17(31)6-4-15)30-20(18)12-27-21(29-30)28-14(2)11-22(23,24)25;1-15(14-31-3)25-22-23-12-21-19(17-11-24-27(13-17)8-9-30-2)10-20(28(21)26-22)16-4-6-18(29)7-5-16;1-13(12-28-3)22-20-21-11-19-16(17-8-9-25(2)23-17)10-18(26(19)24-20)14-4-6-15(27)7-5-14/h7-10,12,14-15,17,31H,3-6,11H2,1-2H3,(H,28,29);10-13,15-16,18,29H,4-9,14H2,1-3H3,(H,25,26);8-11,13-15,27H,4-7,12H2,1-3H3,(H,22,24)/t14-,15?,17?;15-,16?,18?;13-,14?,15?/m000/s1
InChIKeyWBFXFBXKMCAUMI-YLIOECMRSA-N
MW1246.50 g/mol
LogP10.17
Rot. Bonds20

About 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 161456652) has the molecular formula C64H86F3N17O6 and a molecular weight of 1246.50 g/mol. Its IUPAC name is 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID161456652
Molecular FormulaC64H86F3N17O6
Molecular Weight1246.50 g/mol
Exact Mass1245.69
IUPAC Name4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3ccn(C)n3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1
InChIInChI=1S/C22H26F3N5O.C22H32N6O3.C20H28N6O2/c1-13-9-16(7-8-26-13)18-10-19(15-3-5-17(31)6-4-15)30-20(18)12-27-21(29-30)28-14(2)11-22(23,24)25;1-15(14-31-3)25-22-23-12-21-19(17-11-24-27(13-17)8-9-30-2)10-20(28(21)26-22)16-4-6-18(29)7-5-16;1-13(12-28-3)22-20-21-11-19-16(17-8-9-25(2)23-17)10-18(26(19)24-20)14-4-6-15(27)7-5-14/h7-10,12,14-15,17,31H,3-6,11H2,1-2H3,(H,28,29);10-13,15-16,18,29H,4-9,14H2,1-3H3,(H,25,26);8-11,13-15,27H,4-7,12H2,1-3H3,(H,22,24)/t14-,15?,17?;15-,16?,18?;13-,14?,15?/m000/s1
InChIKeyWBFXFBXKMCAUMI-YLIOECMRSA-N
XLogP10.17
TPSA263.57 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001246.50
LogP ≤ 510.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 90252521
(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 90252527
1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
3-Amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 123503016
(4-fluorophenyl)-[2-[4-[2-[[4-[4-[4-[5-[(4-fluorophenyl)-[1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]peroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 123712379
3-Amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 123898238
4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544545
4-[5-(2-Fluoro-4-pyridinyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544546
4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138553983
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178362
2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 155178379

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 161456652) is 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3ccn(C)n3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.
What is the InChIKey of 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is WBFXFBXKMCAUMI-YLIOECMRSA-N. The full InChI is InChI=1S/C22H26F3N5O.C22H32N6O3.C20H28N6O2/c1-13-9-16(7-8-26-13)18-10-19(15-3-5-17(31)6-4-15)30-20(18)12-27-21(29-30)28-14(2)11-22(23,24)25;1-15(14-31-3)25-22-23-12-21-19(17-11-24-27(13-17)8-9-30-2)10-20(28(21)26-22)16-4-6-18(29)7-5-16;1-13(12-28-3)22-20-21-11-19-16(17-8-9-25(2)23-17)10-18(26(19)24-20)14-4-6-15(27)7-5-14/h7-10,12,14-15,17,31H,3-6,11H2,1-2H3,(H,28,29);10-13,15-16,18,29H,4-9,14H2,1-3H3,(H,25,26);8-11,13-15,27H,4-7,12H2,1-3H3,(H,22,24)/t14-,15?,17?;15-,16?,18?;13-,14?,15?/m000/s1.
What are the key properties of 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1246.50 g/mol, XLogP of 10.17, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 161456652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).