6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C40H48F2N8O3 — CID 146640052

IUPAC6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccnc(F)c3F)c21
InChIInChI=1S/C40H48F2N8O3/c1-24(2)49-23-44-31-21-30(46-36(34(31)49)45-29-10-13-43-35(42)33(29)41)25-8-9-28-32(18-25)50(27-19-26(20-27)47-14-6-5-7-15-47)38(53)40(28)11-16-48(17-12-40)37(52)39(3,4)22-51/h8-10,13,18,21,23-24,26-27,51H,5-7,11-12,14-17,19-20,22H2,1-4H3,(H,43,45,46)
InChIKeyPSMVZVWKBKBMEE-UHFFFAOYSA-N
MW726.87 g/mol
LogP6.34
Rot. Bonds8

About 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640052) has the molecular formula C40H48F2N8O3 and a molecular weight of 726.87 g/mol. Its IUPAC name is 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640052
Molecular FormulaC40H48F2N8O3
Molecular Weight726.87 g/mol
Exact Mass726.38
IUPAC Name6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccnc(F)c3F)c21
InChIInChI=1S/C40H48F2N8O3/c1-24(2)49-23-44-31-21-30(46-36(34(31)49)45-29-10-13-43-35(42)33(29)41)25-8-9-28-32(18-25)50(27-19-26(20-27)47-14-6-5-7-15-47)38(53)40(28)11-16-48(17-12-40)37(52)39(3,4)22-51/h8-10,13,18,21,23-24,26-27,51H,5-7,11-12,14-17,19-20,22H2,1-4H3,(H,43,45,46)
InChIKeyPSMVZVWKBKBMEE-UHFFFAOYSA-N
XLogP6.34
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640052) is 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccnc(F)c3F)c21.
What is the InChIKey of 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is PSMVZVWKBKBMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N8O3/c1-24(2)49-23-44-31-21-30(46-36(34(31)49)45-29-10-13-43-35(42)33(29)41)25-8-9-28-32(18-25)50(27-19-26(20-27)47-14-6-5-7-15-47)38(53)40(28)11-16-48(17-12-40)37(52)39(3,4)22-51/h8-10,13,18,21,23-24,26-27,51H,5-7,11-12,14-17,19-20,22H2,1-4H3,(H,43,45,46).
What are the key properties of 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 726.87 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).