1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile

C63H67N7O3 — CID 158021886

About 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile

1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 158021886) has the molecular formula C63H67N7O3 and a molecular weight of 970.27 g/mol. Its IUPAC name is 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile
• PubChem CID: 158021886
• Molecular Formula: C63H67N7O3
• Molecular Weight: 970.27 g/mol
• Exact Mass: 969.53
• IUPAC Name: 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile
• SMILES: C#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(Cc4ccc(C(=O)CC(C)C)cn4)c3)CC2)cc1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1CC1=Nc2nc(NC(C)C)ccc2C1
• InChI: InChI=1S/C32H34N2O2.C31H33N5O/c1-5-24-7-10-25(11-8-24)26-14-16-34(17-15-26)32(36)27-9-6-23(4)29(19-27)20-30-13-12-28(21-33-30)31(35)18-22(2)3;1-20(2)33-29-11-10-25-17-28(34-30(25)35-29)18-27-16-26(7-4-21(27)3)31(37)36-14-12-24(13-15-36)23-8-5-22(19-32)6-9-23/h1,6-13,19,21-22,26H,14-18,20H2,2-4H3;4-11,16,20,24H,12-15,17-18H2,1-3H3,(H,33,35)
• InChIKey: FGDRSQMNMUETAP-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 131.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.27
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile?

The IUPAC name of 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile (CID 158021886) is 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile.

What is the SMILES notation for 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile?

The canonical SMILES for 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile is C#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(Cc4ccc(C(=O)CC(C)C)cn4)c3)CC2)cc1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1CC1=Nc2nc(NC(C)C)ccc2C1.

What is the InChIKey of 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile?

The InChIKey is FGDRSQMNMUETAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2.C31H33N5O/c1-5-24-7-10-25(11-8-24)26-14-16-34(17-15-26)32(36)27-9-6-23(4)29(19-27)20-30-13-12-28(21-33-30)31(35)18-22(2)3;1-20(2)33-29-11-10-25-17-28(34-30(25)35-29)18-27-16-26(7-4-21(27)3)31(37)36-14-12-24(13-15-36)23-8-5-22(19-32)6-9-23/h1,6-13,19,21-22,26H,14-18,20H2,2-4H3;4-11,16,20,24H,12-15,17-18H2,1-3H3,(H,33,35).

What are the key properties of 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile?

1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 970.27 g/mol, XLogP of 12.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 158021886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).