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

C48H53ClFN11O5 — CID 176933422

About 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 176933422) has the molecular formula C48H53ClFN11O5 and a molecular weight of 918.47 g/mol. Its IUPAC name is 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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: 176933422
• Molecular Formula: C48H53ClFN11O5
• Molecular Weight: 918.47 g/mol
• Exact Mass: 917.39
• IUPAC Name: 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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: CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(CN5CCN(C(=O)c6cc(N7CCC(=O)NC7=O)c(Cl)cn6)CC5)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C48H53ClFN11O5/c1-55(2)46(64)40-26-37-35(25-36(44(50)45(37)53-40)33-5-3-15-59(30-33)43(63)13-19-60-16-4-14-52-60)32-6-8-34(9-7-32)57-17-10-31(11-18-57)29-56-21-23-58(24-22-56)47(65)39-27-41(38(49)28-51-39)61-20-12-42(62)54-48(61)66/h4-9,14,16,25-28,31,53H,3,10-13,15,17-24,29-30H2,1-2H3,(H,54,62,66)
• InChIKey: MAAKTMSXXSHHCQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 163.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 176933422) is 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(CN5CCN(C(=O)c6cc(N7CCC(=O)NC7=O)c(Cl)cn6)CC5)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 MAAKTMSXXSHHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClFN11O5/c1-55(2)46(64)40-26-37-35(25-36(44(50)45(37)53-40)33-5-3-15-59(30-33)43(63)13-19-60-16-4-14-52-60)32-6-8-34(9-7-32)57-17-10-31(11-18-57)29-56-21-23-58(24-22-56)47(65)39-27-41(38(49)28-51-39)61-20-12-42(62)54-48(61)66/h4-9,14,16,25-28,31,53H,3,10-13,15,17-24,29-30H2,1-2H3,(H,54,62,66).

What are the key properties of 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 918.47 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-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 176933422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).