4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide

C45H57FN8O4 — CID 152853502

IUPAC4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C45H57FN8O4/c1-26(2)48-41(55)32-23-36(34(46)19-28(32)5)50-40-39-37(47-25-53(39)27(3)4)24-35(49-40)29-11-12-33-38(20-29)54(31-21-30(22-31)51-15-9-8-10-16-51)43(57)45(33)13-17-52(18-14-45)42(56)44(6,7)58/h11-12,19-20,23-27,30-31,58H,8-10,13-18,21-22H2,1-7H3,(H,48,55)(H,49,50)
InChIKeyTVVIZEQCOLOVEM-UHFFFAOYSA-N
MW793.00 g/mol
LogP7.00
Rot. Bonds9

About 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide

4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 152853502) has the molecular formula C45H57FN8O4 and a molecular weight of 793.00 g/mol. Its IUPAC name is 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide
PubChem CID152853502
Molecular FormulaC45H57FN8O4
Molecular Weight793.00 g/mol
Exact Mass792.45
IUPAC Name4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C45H57FN8O4/c1-26(2)48-41(55)32-23-36(34(46)19-28(32)5)50-40-39-37(47-25-53(39)27(3)4)24-35(49-40)29-11-12-33-38(20-29)54(31-21-30(22-31)51-15-9-8-10-16-51)43(57)45(33)13-17-52(18-14-45)42(56)44(6,7)58/h11-12,19-20,23-27,30-31,58H,8-10,13-18,21-22H2,1-7H3,(H,48,55)(H,49,50)
InChIKeyTVVIZEQCOLOVEM-UHFFFAOYSA-N
XLogP7.00
TPSA135.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.00
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide (CID 152853502) is 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is TVVIZEQCOLOVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57FN8O4/c1-26(2)48-41(55)32-23-36(34(46)19-28(32)5)50-40-39-37(47-25-53(39)27(3)4)24-35(49-40)29-11-12-33-38(20-29)54(31-21-30(22-31)51-15-9-8-10-16-51)43(57)45(33)13-17-52(18-14-45)42(56)44(6,7)58/h11-12,19-20,23-27,30-31,58H,8-10,13-18,21-22H2,1-7H3,(H,48,55)(H,49,50).
What are the key properties of 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?
4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 793.00 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[6-[1'-(2-hydroxy-2-methylpropanoyl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 152853502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).