4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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

C48H53ClFN9O5 — CID 176932841

About 4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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 176932841) has the molecular formula C48H53ClFN9O5 and a molecular weight of 890.46 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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: 176932841
• Molecular Formula: C48H53ClFN9O5
• Molecular Weight: 890.46 g/mol
• Exact Mass: 889.38
• IUPAC Name: 4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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(N5CCC(Oc6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C48H53ClFN9O5/c1-54(2)47(62)41-29-39-37(28-38(45(50)46(39)52-41)32-5-3-19-57(30-32)44(61)17-25-58-20-4-18-51-58)31-6-8-33(9-7-31)55-21-12-34(13-22-55)56-23-14-35(15-24-56)64-36-10-11-40(49)42(27-36)59-26-16-43(60)53-48(59)63/h4-11,18,20,27-29,34-35,52H,3,12-17,19,21-26,30H2,1-2H3,(H,53,60,63)
• InChIKey: XNYBOVYEAUWVFI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 139.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.46
LogP ≤ 5	7.19
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)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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 176932841) is 4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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(N5CCC(Oc6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)CC4)cc3)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)phenoxy]piperidin-1-yl]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 XNYBOVYEAUWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClFN9O5/c1-54(2)47(62)41-29-39-37(28-38(45(50)46(39)52-41)32-5-3-19-57(30-32)44(61)17-25-58-20-4-18-51-58)31-6-8-33(9-7-31)55-21-12-34(13-22-55)56-23-14-35(15-24-56)64-36-10-11-40(49)42(27-36)59-26-16-43(60)53-48(59)63/h4-11,18,20,27-29,34-35,52H,3,12-17,19,21-26,30H2,1-2H3,(H,53,60,63).

What are the key properties of 4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]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 890.46 g/mol, XLogP of 7.19, 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)phenoxy]piperidin-1-yl]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 176932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).