4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C48H51ClFN9O5 — CID 176933686

About 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 176933686) has the molecular formula C48H51ClFN9O5 and a molecular weight of 888.44 g/mol. Its IUPAC name is 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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: 176933686
• Molecular Formula: C48H51ClFN9O5
• Molecular Weight: 888.44 g/mol
• Exact Mass: 887.37
• IUPAC Name: 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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: Cc1cc(C(=O)N2CCC3(CCN(c4ccc(-c5cc(C6=CCCN(C(=O)CCn7cccn7)C6)c(F)c6[nH]c(C(=O)N(C)C)cc56)cc4)CC3)C2)cc(N2CCC(=O)NC2=O)c1Cl
• InChI: InChI=1S/C48H51ClFN9O5/c1-30-24-33(25-39(42(30)49)59-20-11-40(60)53-47(59)64)45(62)57-23-15-48(29-57)13-21-55(22-14-48)34-9-7-31(8-10-34)35-26-36(43(50)44-37(35)27-38(52-44)46(63)54(2)3)32-6-4-17-56(28-32)41(61)12-19-58-18-5-16-51-58/h5-10,16,18,24-27,52H,4,11-15,17,19-23,28-29H2,1-3H3,(H,53,60,64)
• InChIKey: GXIUNUAQHCLOJX-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.44
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 176933686) is 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 Cc1cc(C(=O)N2CCC3(CCN(c4ccc(-c5cc(C6=CCCN(C(=O)CCn7cccn7)C6)c(F)c6[nH]c(C(=O)N(C)C)cc56)cc4)CC3)C2)cc(N2CCC(=O)NC2=O)c1Cl.

What is the InChIKey of 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 GXIUNUAQHCLOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClFN9O5/c1-30-24-33(25-39(42(30)49)59-20-11-40(60)53-47(59)64)45(62)57-23-15-48(29-57)13-21-55(22-14-48)34-9-7-31(8-10-34)35-26-36(43(50)44-37(35)27-38(52-44)46(63)54(2)3)32-6-4-17-56(28-32)41(61)12-19-58-18-5-16-51-58/h5-10,16,18,24-27,52H,4,11-15,17,19-23,28-29H2,1-3H3,(H,53,60,64).

What are the key properties of 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 888.44 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-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 176933686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).