2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile

C60H64F8N10O5 — CID 147368882

About 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile

2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 147368882) has the molecular formula C60H64F8N10O5 and a molecular weight of 1157.22 g/mol. Its IUPAC name is 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• PubChem CID: 147368882
• Molecular Formula: C60H64F8N10O5
• Molecular Weight: 1157.22 g/mol
• Exact Mass: 1156.49
• IUPAC Name: 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• SMILES: COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1C(C1CC(Nc2cc(F)cc3c2cc(C#CCNc2cnc(C(C)(C)C#N)cc2OC)n3CC(F)(F)F)CCN1CC(O)CO)C(F)(F)F
• InChI: InChI=1S/C60H64F8N10O5/c1-57(2,33-69)36-11-12-46(53(21-36)81-5)71-16-8-10-42-28-45-48(74-39-14-19-83-20-15-39)23-38(62)25-51(45)78(42)56(60(66,67)68)52-26-40(13-18-76(52)31-43(80)32-79)75-47-22-37(61)24-50-44(47)27-41(77(50)35-59(63,64)65)9-7-17-72-49-30-73-55(29-54(49)82-6)58(3,4)34-70/h11-12,21-25,27-30,39-40,43,52,56,71-72,74-75,79-80H,13-20,26,31-32,35H2,1-6H3
• InChIKey: DISBJBBPSUVXSV-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 189.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.22
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (CID 147368882) is 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile is COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1C(C1CC(Nc2cc(F)cc3c2cc(C#CCNc2cnc(C(C)(C)C#N)cc2OC)n3CC(F)(F)F)CCN1CC(O)CO)C(F)(F)F.

What is the InChIKey of 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The InChIKey is DISBJBBPSUVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64F8N10O5/c1-57(2,33-69)36-11-12-46(53(21-36)81-5)71-16-8-10-42-28-45-48(74-39-14-19-83-20-15-39)23-38(62)25-51(45)78(42)56(60(66,67)68)52-26-40(13-18-76(52)31-43(80)32-79)75-47-22-37(61)24-50-44(47)27-41(77(50)35-59(63,64)65)9-7-17-72-49-30-73-55(29-54(49)82-6)58(3,4)34-70/h11-12,21-25,27-30,39-40,43,52,56,71-72,74-75,79-80H,13-20,26,31-32,35H2,1-6H3.

What are the key properties of 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 1157.22 g/mol, XLogP of 10.37, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[1-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-4-methoxy-3-pyridinyl]amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-1-(2,3-dihydroxypropyl)piperidin-2-yl]-2,2,2-trifluoroethyl]-6-fluoro-4-(oxan-4-ylamino)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 147368882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).