1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one

C38H44F2N8O2 — CID 146640054

IUPAC1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-33-17-32(44-36(35(33)47)43-31-7-10-41-18-30(31)40)24-5-6-29-34(14-24)48(27-15-26(16-27)46-11-3-4-25(39)19-46)37(49)38(29)8-12-45(13-9-38)28-20-50-21-28/h5-7,10,14,17-18,22-23,25-28H,3-4,8-9,11-13,15-16,19-21H2,1-2H3,(H,41,43,44)/t25-,26?,27?/m1/s1
InChIKeyTYVPUGMCUQHMGB-FKDZAPPDSA-N
MW682.82 g/mol
LogP6.00
Rot. Bonds7

About 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one

1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640054) has the molecular formula C38H44F2N8O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640054
Molecular FormulaC38H44F2N8O2
Molecular Weight682.82 g/mol
Exact Mass682.36
IUPAC Name1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-33-17-32(44-36(35(33)47)43-31-7-10-41-18-30(31)40)24-5-6-29-34(14-24)48(27-15-26(16-27)46-11-3-4-25(39)19-46)37(49)38(29)8-12-45(13-9-38)28-20-50-21-28/h5-7,10,14,17-18,22-23,25-28H,3-4,8-9,11-13,15-16,19-21H2,1-2H3,(H,41,43,44)/t25-,26?,27?/m1/s1
InChIKeyTYVPUGMCUQHMGB-FKDZAPPDSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (CID 146640054) is 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is TYVPUGMCUQHMGB-FKDZAPPDSA-N. The full InChI is InChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-33-17-32(44-36(35(33)47)43-31-7-10-41-18-30(31)40)24-5-6-29-34(14-24)48(27-15-26(16-27)46-11-3-4-25(39)19-46)37(49)38(29)8-12-45(13-9-38)28-20-50-21-28/h5-7,10,14,17-18,22-23,25-28H,3-4,8-9,11-13,15-16,19-21H2,1-2H3,(H,41,43,44)/t25-,26?,27?/m1/s1.
What are the key properties of 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 682.82 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).