tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C82H113F3N18O10 — CID 159074164

About tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 159074164) has the molecular formula C82H113F3N18O10 and a molecular weight of 1567.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 159074164
• Molecular Formula: C82H113F3N18O10
• Molecular Weight: 1567.92 g/mol
• Exact Mass: 1566.88
• IUPAC Name: tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn([C@@H]4CCC(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCC(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.OC1CCC(c2cc(-c3ccnc(N4CCOCC4)c3)c3cnc(NCCC(F)(F)F)nn23)CC1
• InChI: InChI=1S/2C29H42N6O4.C24H29F3N6O2/c2*1-18(17-38-5)32-28-30-15-26-24(13-25(35(26)33-28)19-7-10-23(36)11-8-19)21-14-31-34(16-21)22-9-6-20(12-22)27(37)39-29(2,3)4;25-24(26,27)6-8-29-23-30-15-21-19(14-20(33(21)31-23)16-1-3-18(34)4-2-16)17-5-7-28-22(13-17)32-9-11-35-12-10-32/h2*13-16,18-20,22-23,36H,6-12,17H2,1-5H3,(H,32,33);5,7,13-16,18,34H,1-4,6,8-12H2,(H,29,31)/t18-,19?,20?,22+,23?;18-,19?,20?,22-,23?;/m00./s1
• InChIKey: KAARKHYLWMSNJQ-FDAGIMAVSA-N
• XLogP: 13.49
• TPSA: 319.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1567.92
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159074164) is tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn([C@@H]4CCC(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCC(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.OC1CCC(c2cc(-c3ccnc(N4CCOCC4)c3)c3cnc(NCCC(F)(F)F)nn23)CC1.

What is the InChIKey of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is KAARKHYLWMSNJQ-FDAGIMAVSA-N. The full InChI is InChI=1S/2C29H42N6O4.C24H29F3N6O2/c2*1-18(17-38-5)32-28-30-15-26-24(13-25(35(26)33-28)19-7-10-23(36)11-8-19)21-14-31-34(16-21)22-9-6-20(12-22)27(37)39-29(2,3)4;25-24(26,27)6-8-29-23-30-15-21-19(14-20(33(21)31-23)16-1-3-18(34)4-2-16)17-5-7-28-22(13-17)32-9-11-35-12-10-32/h2*13-16,18-20,22-23,36H,6-12,17H2,1-5H3,(H,32,33);5,7,13-16,18,34H,1-4,6,8-12H2,(H,29,31)/t18-,19?,20?,22+,23?;18-,19?,20?,22-,23?;/m00./s1.

What are the key properties of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1567.92 g/mol, XLogP of 13.49, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopentane-1-carboxylate;4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 159074164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).