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

C39H47FN8O2 — CID 162396150

IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@H](C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H47FN8O2/c1-24(2)47-23-42-34-18-33(44-37(36(34)47)43-32-8-11-41-19-31(32)40)26-6-7-30-35(15-26)48(28-16-27(17-28)46-12-4-5-25(3)20-46)38(49)39(30)9-13-45(14-10-39)29-21-50-22-29/h6-8,11,15,18-19,23-25,27-29H,4-5,9-10,12-14,16-17,20-22H2,1-3H3,(H,41,43,44)/t25-,27?,28?/m0/s1
InChIKeyFKOPMEXMLMTULJ-KBHDRSMZSA-N
MW678.86 g/mol
LogP6.30
Rot. Bonds7

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

6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 162396150) has the molecular formula C39H47FN8O2 and a molecular weight of 678.86 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID162396150
Molecular FormulaC39H47FN8O2
Molecular Weight678.86 g/mol
Exact Mass678.38
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@H](C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H47FN8O2/c1-24(2)47-23-42-34-18-33(44-37(36(34)47)43-32-8-11-41-19-31(32)40)26-6-7-30-35(15-26)48(28-16-27(17-28)46-12-4-5-25(3)20-46)38(49)39(30)9-13-45(14-10-39)29-21-50-22-29/h6-8,11,15,18-19,23-25,27-29H,4-5,9-10,12-14,16-17,20-22H2,1-3H3,(H,41,43,44)/t25-,27?,28?/m0/s1
InChIKeyFKOPMEXMLMTULJ-KBHDRSMZSA-N
XLogP6.30
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-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 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (CID 162396150) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@H](C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is FKOPMEXMLMTULJ-KBHDRSMZSA-N. The full InChI is InChI=1S/C39H47FN8O2/c1-24(2)47-23-42-34-18-33(44-37(36(34)47)43-32-8-11-41-19-31(32)40)26-6-7-30-35(15-26)48(28-16-27(17-28)46-12-4-5-25(3)20-46)38(49)39(30)9-13-45(14-10-39)29-21-50-22-29/h6-8,11,15,18-19,23-25,27-29H,4-5,9-10,12-14,16-17,20-22H2,1-3H3,(H,41,43,44)/t25-,27?,28?/m0/s1.
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 678.86 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3S)-3-methylpiperidin-1-yl]cyclobutyl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 162396150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).