(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C73H95F3N18O7 — CID 158588450

IUPAC(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC(C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCCC4=O)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N6O2.C24H32N6O3.C24H32N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33;1-15(14-33-2)27-24-25-12-22-19(17-11-26-29(13-17)20-4-3-5-23(20)32)10-21(30(22)28-24)16-6-8-18(31)9-7-16;1-16(2)27-24-26-15-22-20(14-21(30(22)28-24)17-3-5-19(31)6-4-17)18-7-8-25-23(13-18)29-9-11-32-12-10-29/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32);10-13,15-16,18,20,31H,3-9,14H2,1-2H3,(H,27,28);7-8,13-17,19,31H,3-6,9-12H2,1-2H3,(H,27,28)/t16-,17?,19?;15-,16?,18?,20-;/m00./s1
InChIKeyHUDADMPTZYYFEI-KSHUFCCYSA-N
MW1393.68 g/mol
LogP11.22
Rot. Bonds18

About (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 158588450) has the molecular formula C73H95F3N18O7 and a molecular weight of 1393.68 g/mol. Its IUPAC name is (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 Name(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 CID158588450
Molecular FormulaC73H95F3N18O7
Molecular Weight1393.68 g/mol
Exact Mass1392.76
IUPAC Name(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC(C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCCC4=O)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N6O2.C24H32N6O3.C24H32N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33;1-15(14-33-2)27-24-25-12-22-19(17-11-26-29(13-17)20-4-3-5-23(20)32)10-21(30(22)28-24)16-6-8-18(31)9-7-16;1-16(2)27-24-26-15-22-20(14-21(30(22)28-24)17-3-5-19(31)6-4-17)18-7-8-25-23(13-18)29-9-11-32-12-10-29/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32);10-13,15-16,18,20,31H,3-9,14H2,1-2H3,(H,27,28);7-8,13-17,19,31H,3-6,9-12H2,1-2H3,(H,27,28)/t16-,17?,19?;15-,16?,18?,20-;/m00./s1
InChIKeyHUDADMPTZYYFEI-KSHUFCCYSA-N
XLogP11.22
TPSA282.19 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.68
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 158588450) is (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 CC(C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCCC4=O)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 HUDADMPTZYYFEI-KSHUFCCYSA-N. The full InChI is InChI=1S/C25H31F3N6O2.C24H32N6O3.C24H32N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33;1-15(14-33-2)27-24-25-12-22-19(17-11-26-29(13-17)20-4-3-5-23(20)32)10-21(30(22)28-24)16-6-8-18(31)9-7-16;1-16(2)27-24-26-15-22-20(14-21(30(22)28-24)17-3-5-19(31)6-4-17)18-7-8-25-23(13-18)29-9-11-32-12-10-29/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32);10-13,15-16,18,20,31H,3-9,14H2,1-2H3,(H,27,28);7-8,13-17,19,31H,3-6,9-12H2,1-2H3,(H,27,28)/t16-,17?,19?;15-,16?,18?,20-;/m00./s1.
What are the key properties of (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
(2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 1393.68 g/mol, XLogP of 11.22, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentan-1-one;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-morpholin-4-yl-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 158588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).