4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C49H52ClF3N10O5 — CID 176933833

About 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176933833) has the molecular formula C49H52ClF3N10O5 and a molecular weight of 953.47 g/mol. Its IUPAC name is 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176933833
• Molecular Formula: C49H52ClF3N10O5
• Molecular Weight: 953.47 g/mol
• Exact Mass: 952.38
• IUPAC Name: 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(CN5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C49H52ClF3N10O5/c1-57(2)48(67)38-27-36-35(26-34(44(52)46(36)55-38)32-5-3-15-61(29-32)42(65)13-19-62-16-4-14-54-62)33-7-9-39(45(53)43(33)51)59-17-10-30(11-18-59)28-58-21-23-60(24-22-58)47(66)31-6-8-37(50)40(25-31)63-20-12-41(64)56-49(63)68/h4-9,14,16,25-27,30,55H,3,10-13,15,17-24,28-29H2,1-2H3,(H,56,64,68)
• InChIKey: OALYRCQDJCBHPR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.47
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176933833) is 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(CN5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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 OALYRCQDJCBHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClF3N10O5/c1-57(2)48(67)38-27-36-35(26-34(44(52)46(36)55-38)32-5-3-15-61(29-32)42(65)13-19-62-16-4-14-54-62)33-7-9-39(45(53)43(33)51)59-17-10-30(11-18-59)28-58-21-23-60(24-22-58)47(66)31-6-8-37(50)40(25-31)63-20-12-41(64)56-49(63)68/h4-9,14,16,25-27,30,55H,3,10-13,15,17-24,28-29H2,1-2H3,(H,56,64,68).

What are the key properties of 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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 953.47 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-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 176933833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).