5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide

C44H55FN8O3 — CID 153203193

IUPAC5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C44H55FN8O3/c1-7-28(5)47-42(55)33-23-37(35(45)19-27(33)4)49-41-40-38(46-25-52(40)26(2)3)24-36(48-41)30-11-12-34-39(20-30)53(32-21-31(22-32)51-15-9-8-10-16-51)43(56)44(34)13-17-50(18-14-44)29(6)54/h11-12,19-20,23-26,28,31-32H,7-10,13-18,21-22H2,1-6H3,(H,47,55)(H,48,49)/t28-,31?,32?/m1/s1
InChIKeyWKHVYKOZTCXNBE-NMOPKGMDSA-N
MW762.98 g/mol
LogP7.64
Rot. Bonds9

About 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide

5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide (PubChem CID 153203193) has the molecular formula C44H55FN8O3 and a molecular weight of 762.98 g/mol. Its IUPAC name is 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide
PubChem CID153203193
Molecular FormulaC44H55FN8O3
Molecular Weight762.98 g/mol
Exact Mass762.44
IUPAC Name5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C44H55FN8O3/c1-7-28(5)47-42(55)33-23-37(35(45)19-27(33)4)49-41-40-38(46-25-52(40)26(2)3)24-36(48-41)30-11-12-34-39(20-30)53(32-21-31(22-32)51-15-9-8-10-16-51)43(56)44(34)13-17-50(18-14-44)29(6)54/h11-12,19-20,23-26,28,31-32H,7-10,13-18,21-22H2,1-6H3,(H,47,55)(H,48,49)/t28-,31?,32?/m1/s1
InChIKeyWKHVYKOZTCXNBE-NMOPKGMDSA-N
XLogP7.64
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide?
The IUPAC name of 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide (CID 153203193) is 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide is CC[C@@H](C)NC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C.
What is the InChIKey of 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide?
The InChIKey is WKHVYKOZTCXNBE-NMOPKGMDSA-N. The full InChI is InChI=1S/C44H55FN8O3/c1-7-28(5)47-42(55)33-23-37(35(45)19-27(33)4)49-41-40-38(46-25-52(40)26(2)3)24-36(48-41)30-11-12-34-39(20-30)53(32-21-31(22-32)51-15-9-8-10-16-51)43(56)44(34)13-17-50(18-14-44)29(6)54/h11-12,19-20,23-26,28,31-32H,7-10,13-18,21-22H2,1-6H3,(H,47,55)(H,48,49)/t28-,31?,32?/m1/s1.
What are the key properties of 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide?
5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide has a molecular weight of 762.98 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-acetyl-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]-N-[(2R)-butan-2-yl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 153203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).