4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C47H52ClFN8O5 — CID 176932019

About 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176932019) has the molecular formula C47H52ClFN8O5 and a molecular weight of 863.43 g/mol. Its IUPAC name is 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932019
• Molecular Formula: C47H52ClFN8O5
• Molecular Weight: 863.43 g/mol
• Exact Mass: 862.37
• IUPAC Name: 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CNC(=O)C(CCC=O)NC(=O)c1ccc(CN2CCC(c3ccc(-c4cc(C5=CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)cc3)CC2)c(Cl)c1
• InChI: InChI=1S/C47H52ClFN8O5/c1-50-46(61)40(8-5-24-58)53-45(60)33-13-14-35(39(48)25-33)28-55-21-15-31(16-22-55)30-9-11-32(12-10-30)36-26-37(43(49)44-38(36)27-41(52-44)47(62)54(2)3)34-7-4-19-56(29-34)42(59)17-23-57-20-6-18-51-57/h6-7,9-14,18,20,24-27,31,40,52H,4-5,8,15-17,19,21-23,28-29H2,1-3H3,(H,50,61)(H,53,60)
• InChIKey: SXQRUYXMNVRBKO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176932019) is 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CNC(=O)C(CCC=O)NC(=O)c1ccc(CN2CCC(c3ccc(-c4cc(C5=CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)cc3)CC2)c(Cl)c1.

What is the InChIKey of 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is SXQRUYXMNVRBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClFN8O5/c1-50-46(61)40(8-5-24-58)53-45(60)33-13-14-35(39(48)25-33)28-55-21-15-31(16-22-55)30-9-11-32(12-10-30)36-26-37(43(49)44-38(36)27-41(52-44)47(62)54(2)3)34-7-4-19-56(29-34)42(59)17-23-57-20-6-18-51-57/h6-7,9-14,18,20,24-27,31,40,52H,4-5,8,15-17,19,21-23,28-29H2,1-3H3,(H,50,61)(H,53,60).

What are the key properties of 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 863.43 g/mol, XLogP of 6.43, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).