[4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone

C57H64F3N9O2 — CID 147295956

About [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone

[4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone (PubChem CID 147295956) has the molecular formula C57H64F3N9O2 and a molecular weight of 964.19 g/mol. Its IUPAC name is [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone
• PubChem CID: 147295956
• Molecular Formula: C57H64F3N9O2
• Molecular Weight: 964.19 g/mol
• Exact Mass: 963.51
• IUPAC Name: [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone
• SMILES: Cc1cc(CNCc2ccc(C(=O)N3CC(C4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc2)ccc1-c1ccc2nn(CC3CC3)cc2c1
• InChI: InChI=1S/C57H64F3N9O2/c1-37-26-41(8-18-50(37)45-13-19-53-46(27-45)35-68(65-53)32-40-2-3-40)29-61-28-38-4-11-44(12-5-38)55(71)67-33-47(34-67)42-20-24-66(25-21-42)31-39-6-9-43(10-7-39)52-36-69(48-14-16-49(70)17-15-48)54-51(52)30-63-56(64-54)62-23-22-57(58,59)60/h4-13,18-19,26-27,30,35-36,40,42,47-49,61,70H,2-3,14-17,20-25,28-29,31-34H2,1H3,(H,62,63,64)
• InChIKey: CVCWVYQZZUAWGA-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 116.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.19
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone?

The IUPAC name of [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone (CID 147295956) is [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone?

The canonical SMILES for [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone is Cc1cc(CNCc2ccc(C(=O)N3CC(C4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc2)ccc1-c1ccc2nn(CC3CC3)cc2c1.

What is the InChIKey of [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone?

The InChIKey is CVCWVYQZZUAWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64F3N9O2/c1-37-26-41(8-18-50(37)45-13-19-53-46(27-45)35-68(65-53)32-40-2-3-40)29-61-28-38-4-11-44(12-5-38)55(71)67-33-47(34-67)42-20-24-66(25-21-42)31-39-6-9-43(10-7-39)52-36-69(48-14-16-49(70)17-15-48)54-51(52)30-63-56(64-54)62-23-22-57(58,59)60/h4-13,18-19,26-27,30,35-36,40,42,47-49,61,70H,2-3,14-17,20-25,28-29,31-34H2,1H3,(H,62,63,64).

What are the key properties of [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone?

[4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone has a molecular weight of 964.19 g/mol, XLogP of 10.95, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[2-(cyclopropylmethyl)indazol-5-yl]-3-methylphenyl]methylamino]methyl]phenyl]-[3-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 147295956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).