5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide

C40H44ClFN8O3 — CID 147717989

IUPAC5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C4CC4)c23)c(F)cc1Cl
InChIInChI=1S/C40H44ClFN8O3/c1-23(51)47-14-10-40(11-15-47)29-9-6-24(16-35(29)50(39(40)53)27-17-26(18-27)48-12-4-3-5-13-48)32-21-34-36(49(22-44-34)25-7-8-25)37(45-32)46-33-19-28(38(52)43-2)30(41)20-31(33)42/h6,9,16,19-22,25-27H,3-5,7-8,10-15,17-18H2,1-2H3,(H,43,52)(H,45,46)
InChIKeyGVZXDZCGKOBVLB-UHFFFAOYSA-N
MW739.30 g/mol
LogP6.57
Rot. Bonds7

About 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide

5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide (PubChem CID 147717989) has the molecular formula C40H44ClFN8O3 and a molecular weight of 739.30 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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide
PubChem CID147717989
Molecular FormulaC40H44ClFN8O3
Molecular Weight739.30 g/mol
Exact Mass738.32
IUPAC Name5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C4CC4)c23)c(F)cc1Cl
InChIInChI=1S/C40H44ClFN8O3/c1-23(51)47-14-10-40(11-15-47)29-9-6-24(16-35(29)50(39(40)53)27-17-26(18-27)48-12-4-3-5-13-48)32-21-34-36(49(22-44-34)25-7-8-25)37(45-32)46-33-19-28(38(52)43-2)30(41)20-31(33)42/h6,9,16,19-22,25-27H,3-5,7-8,10-15,17-18H2,1-2H3,(H,43,52)(H,45,46)
InChIKeyGVZXDZCGKOBVLB-UHFFFAOYSA-N
XLogP6.57
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.30
LogP ≤ 56.57
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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide?
The IUPAC name of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide (CID 147717989) is 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide is CNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C4CC4)c23)c(F)cc1Cl.
What is the InChIKey of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide?
The InChIKey is GVZXDZCGKOBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClFN8O3/c1-23(51)47-14-10-40(11-15-47)29-9-6-24(16-35(29)50(39(40)53)27-17-26(18-27)48-12-4-3-5-13-48)32-21-34-36(49(22-44-34)25-7-8-25)37(45-32)46-33-19-28(38(52)43-2)30(41)20-31(33)42/h6,9,16,19-22,25-27H,3-5,7-8,10-15,17-18H2,1-2H3,(H,43,52)(H,45,46).
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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide?
5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide has a molecular weight of 739.30 g/mol, XLogP of 6.57, 7 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-cyclopropylimidazo[4,5-c]pyridin-4-yl]amino]-2-chloro-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 147717989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).