1-[3-(3-fluoro-3-methylpiperidin-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

C39H46F2N8O2 — CID 146640050

IUPAC1-[3-(3-fluoro-3-methylpiperidin-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(N5CCCC(C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H46F2N8O2/c1-24(2)48-23-43-33-18-32(45-36(35(33)48)44-31-7-11-42-19-30(31)40)25-5-6-29-34(15-25)49(27-16-26(17-27)47-12-4-8-38(3,41)22-47)37(50)39(29)9-13-46(14-10-39)28-20-51-21-28/h5-7,11,15,18-19,23-24,26-28H,4,8-10,12-14,16-17,20-22H2,1-3H3,(H,42,44,45)
InChIKeyJPOJQTCODCLFFN-UHFFFAOYSA-N
MW696.85 g/mol
LogP6.39
Rot. Bonds7

About 1-[3-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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 146640050) has the molecular formula C39H46F2N8O2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 1-[3-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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 CID146640050
Molecular FormulaC39H46F2N8O2
Molecular Weight696.85 g/mol
Exact Mass696.37
IUPAC Name1-[3-(3-fluoro-3-methylpiperidin-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(N5CCCC(C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H46F2N8O2/c1-24(2)48-23-43-33-18-32(45-36(35(33)48)44-31-7-11-42-19-30(31)40)25-5-6-29-34(15-25)49(27-16-26(17-27)47-12-4-8-38(3,41)22-47)37(50)39(29)9-13-46(14-10-39)28-20-51-21-28/h5-7,11,15,18-19,23-24,26-28H,4,8-10,12-14,16-17,20-22H2,1-3H3,(H,42,44,45)
InChIKeyJPOJQTCODCLFFN-UHFFFAOYSA-N
XLogP6.39
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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 146640050) is 1-[3-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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(N5CCCC(C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(3-fluoro-3-methylpiperidin-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 JPOJQTCODCLFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N8O2/c1-24(2)48-23-43-33-18-32(45-36(35(33)48)44-31-7-11-42-19-30(31)40)25-5-6-29-34(15-25)49(27-16-26(17-27)47-12-4-8-38(3,41)22-47)37(50)39(29)9-13-46(14-10-39)28-20-51-21-28/h5-7,11,15,18-19,23-24,26-28H,4,8-10,12-14,16-17,20-22H2,1-3H3,(H,42,44,45).
What are the key properties of 1-[3-(3-fluoro-3-methylpiperidin-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-(3-fluoro-3-methylpiperidin-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 696.85 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-3-methylpiperidin-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 146640050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).