4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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

C46H46ClF3N10O5 — CID 176932068

About 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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 176932068) has the molecular formula C46H46ClF3N10O5 and a molecular weight of 911.39 g/mol. Its IUPAC name is 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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: 176932068
• Molecular Formula: C46H46ClF3N10O5
• Molecular Weight: 911.39 g/mol
• Exact Mass: 910.33
• IUPAC Name: 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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(N4CCN(C5CN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)C5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C46H46ClF3N10O5/c1-54(2)45(64)35-23-33-32(22-31(41(49)43(33)52-35)28-5-3-13-57(24-28)39(62)11-15-59-14-4-12-51-59)30-7-9-36(42(50)40(30)48)56-19-17-55(18-20-56)29-25-58(26-29)44(63)27-6-8-34(47)37(21-27)60-16-10-38(61)53-46(60)65/h4-9,12,14,21-23,29,52H,3,10-11,13,15-20,24-26H2,1-2H3,(H,53,61,65)
• InChIKey: XHPGWTFFEHBMJM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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 176932068) is 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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(N4CCN(C5CN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)C5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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 XHPGWTFFEHBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46ClF3N10O5/c1-54(2)45(64)35-23-33-32(22-31(41(49)43(33)52-35)28-5-3-13-57(24-28)39(62)11-15-59-14-4-12-51-59)30-7-9-36(42(50)40(30)48)56-19-17-55(18-20-56)29-25-58(26-29)44(63)27-6-8-34(47)37(21-27)60-16-10-38(61)53-46(60)65/h4-9,12,14,21-23,29,52H,3,10-11,13,15-20,24-26H2,1-2H3,(H,53,61,65).

What are the key properties of 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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 911.39 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-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 176932068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).