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

C38H44F2N8O2 — CID 146592437

IUPAC6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccnc(F)c3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-31-19-30(44-36(34(31)47)43-29-8-11-41-35(40)33(29)39)24-6-7-28-32(16-24)48(26-17-25(18-26)45-12-4-3-5-13-45)37(49)38(28)9-14-46(15-10-38)27-20-50-21-27/h6-8,11,16,19,22-23,25-27H,3-5,9-10,12-15,17-18,20-21H2,1-2H3,(H,41,43,44)
InChIKeyVMSQSKYIFOXCGB-UHFFFAOYSA-N
MW682.82 g/mol
LogP6.19
Rot. Bonds7

About 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)-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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146592437) has the molecular formula C38H44F2N8O2 and a molecular weight of 682.82 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'-(oxetan-3-yl)-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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146592437
Molecular FormulaC38H44F2N8O2
Molecular Weight682.82 g/mol
Exact Mass682.36
IUPAC Name6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccnc(F)c3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-31-19-30(44-36(34(31)47)43-29-8-11-41-35(40)33(29)39)24-6-7-28-32(16-24)48(26-17-25(18-26)45-12-4-3-5-13-45)37(49)38(28)9-14-46(15-10-38)27-20-50-21-27/h6-8,11,16,19,22-23,25-27H,3-5,9-10,12-15,17-18,20-21H2,1-2H3,(H,41,43,44)
InChIKeyVMSQSKYIFOXCGB-UHFFFAOYSA-N
XLogP6.19
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 56.19
H-Bond Donors ≤ 51
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'-(oxetan-3-yl)-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'-(oxetan-3-yl)-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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146592437) is 6-[4-[(2,3-difluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)-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'-(oxetan-3-yl)-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'-(oxetan-3-yl)-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(C4COC4)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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is VMSQSKYIFOXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-31-19-30(44-36(34(31)47)43-29-8-11-41-35(40)33(29)39)24-6-7-28-32(16-24)48(26-17-25(18-26)45-12-4-3-5-13-45)37(49)38(28)9-14-46(15-10-38)27-20-50-21-27/h6-8,11,16,19,22-23,25-27H,3-5,9-10,12-15,17-18,20-21H2,1-2H3,(H,41,43,44).
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'-(oxetan-3-yl)-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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 682.82 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 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'-(oxetan-3-yl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146592437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).