1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one

C123H132F2N40O5 — CID 159399170

About 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one

1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one (PubChem CID 159399170) has the molecular formula C123H132F2N40O5 and a molecular weight of 2288.68 g/mol. Its IUPAC name is 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one.

Molecular Properties

• Compound Name: 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
• PubChem CID: 159399170
• Molecular Formula: C123H132F2N40O5
• Molecular Weight: 2288.68 g/mol
• Exact Mass: 2287.13
• IUPAC Name: 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
• SMILES: O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCC(F)(F)CC2)n1)N1CCc2n[nH]nc2C1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3ccccc32)n1)N1CCc2n[nH]nc2C1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3ccccc3C2)n1)N1CCC2N=NNC2C1.O=C1CCCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1
• InChI: InChI=1S/C33H36N10O.C32H32N10O.C29H32F2N10O.C29H32N10O2/c44-32(42-12-10-29-31(20-42)38-40-37-29)21-43-18-28(30(39-43)19-41-11-9-22-5-1-4-8-25(22)17-41)26-15-34-33(35-16-26)36-27-13-23-6-2-3-7-24(23)14-27;43-31(41-12-10-27-29(19-41)37-39-36-27)20-42-17-26(28(38-42)18-40-11-9-21-5-3-4-8-30(21)40)24-15-33-32(34-16-24)35-25-13-22-6-1-2-7-23(22)14-25;30-29(31)6-9-39(10-7-29)16-25-23(15-41(37-25)18-27(42)40-8-5-24-26(17-40)36-38-35-24)21-13-32-28(33-14-21)34-22-11-19-3-1-2-4-20(19)12-22;40-23-6-3-8-37(14-23)16-26-24(15-39(35-26)18-28(41)38-9-7-25-27(17-38)34-36-33-25)21-12-30-29(31-13-21)32-22-10-19-4-1-2-5-20(19)11-22/h1-8,15-16,18,27,29,31H,9-14,17,19-21H2,(H,37,38)(H,34,35,36);1-8,15-17,25H,9-14,18-20H2,(H,33,34,35)(H,36,37,39);1-4,13-15,22H,5-12,16-18H2,(H,32,33,34)(H,35,36,38);1-2,4-5,12-13,15,22H,3,6-11,14,16-18H2,(H,30,31,32)(H,33,34,36)
• InChIKey: LNCSLUDEWFIIRG-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 495.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2288.68
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?

The IUPAC name of 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one (CID 159399170) is 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one.

What is the SMILES notation for 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?

The canonical SMILES for 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCC(F)(F)CC2)n1)N1CCc2n[nH]nc2C1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3ccccc32)n1)N1CCc2n[nH]nc2C1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCc3ccccc3C2)n1)N1CCC2N=NNC2C1.O=C1CCCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.

What is the InChIKey of 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?

The InChIKey is LNCSLUDEWFIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10O.C32H32N10O.C29H32F2N10O.C29H32N10O2/c44-32(42-12-10-29-31(20-42)38-40-37-29)21-43-18-28(30(39-43)19-41-11-9-22-5-1-4-8-25(22)17-41)26-15-34-33(35-16-26)36-27-13-23-6-2-3-7-24(23)14-27;43-31(41-12-10-27-29(19-41)37-39-36-27)20-42-17-26(28(38-42)18-40-11-9-21-5-3-4-8-30(21)40)24-15-33-32(34-16-24)35-25-13-22-6-1-2-7-23(22)14-25;30-29(31)6-9-39(10-7-29)16-25-23(15-41(37-25)18-27(42)40-8-5-24-26(17-40)36-38-35-24)21-13-32-28(33-14-21)34-22-11-19-3-1-2-4-20(19)12-22;40-23-6-3-8-37(14-23)16-26-24(15-39(35-26)18-28(41)38-9-7-25-27(17-38)34-36-33-25)21-12-30-29(31-13-21)32-22-10-19-4-1-2-5-20(19)11-22/h1-8,15-16,18,27,29,31H,9-14,17,19-21H2,(H,37,38)(H,34,35,36);1-8,15-17,25H,9-14,18-20H2,(H,33,34,35)(H,36,37,39);1-4,13-15,22H,5-12,16-18H2,(H,32,33,34)(H,35,36,38);1-2,4-5,12-13,15,22H,3,6-11,14,16-18H2,(H,30,31,32)(H,33,34,36).

What are the key properties of 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?

1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one has a molecular weight of 2288.68 g/mol, XLogP of 11.24, 28 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3a,4,6,7,7a-hexahydrotriazolo[4,5-c]pyridin-5-yl)-2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrazol-1-yl]ethanone;2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2,3-dihydroindol-1-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one is sourced from PubChem (CID 159399170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).