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

C41H49FN8O3 — CID 162396152

IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-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)C4CCC[C@@H]4O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-22-33(46-38(37(34)49)45-32-11-14-43-23-31(32)42)26-9-10-30-35(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)40(53)41(30)12-17-48(18-13-41)39(52)29-7-6-8-36(29)51/h9-11,14,19,22-25,27-29,36,51H,3-8,12-13,15-18,20-21H2,1-2H3,(H,43,45,46)/t27?,28?,29?,36-/m0/s1
InChIKeyRJTHCACJSJSNOK-ZGZOCDPVSA-N
MW720.89 g/mol
LogP6.34
Rot. Bonds7

About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 162396152) has the molecular formula C41H49FN8O3 and a molecular weight of 720.89 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID162396152
Molecular FormulaC41H49FN8O3
Molecular Weight720.89 g/mol
Exact Mass720.39
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-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)C4CCC[C@@H]4O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-22-33(46-38(37(34)49)45-32-11-14-43-23-31(32)42)26-9-10-30-35(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)40(53)41(30)12-17-48(18-13-41)39(52)29-7-6-8-36(29)51/h9-11,14,19,22-25,27-29,36,51H,3-8,12-13,15-18,20-21H2,1-2H3,(H,43,45,46)/t27?,28?,29?,36-/m0/s1
InChIKeyRJTHCACJSJSNOK-ZGZOCDPVSA-N
XLogP6.34
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-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-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 162396152) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-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)C4CCC[C@@H]4O)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is RJTHCACJSJSNOK-ZGZOCDPVSA-N. The full InChI is InChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-22-33(46-38(37(34)49)45-32-11-14-43-23-31(32)42)26-9-10-30-35(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)40(53)41(30)12-17-48(18-13-41)39(52)29-7-6-8-36(29)51/h9-11,14,19,22-25,27-29,36,51H,3-8,12-13,15-18,20-21H2,1-2H3,(H,43,45,46)/t27?,28?,29?,36-/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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 720.89 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 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'-[(2S)-2-hydroxycyclopentanecarbonyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 162396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).