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

C39H47FN8O3 — CID 146640098

IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCO[C@H](C)C(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H47FN8O3/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-6-5-7-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25(3)51-4/h8-10,13,18,21-25,27-28H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44)/t25-,27?,28?/m1/s1
InChIKeyJKSGRYKGGDIZFW-AJVXGCDVSA-N
MW694.86 g/mol
LogP6.22
Rot. Bonds8

About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640098) has the molecular formula C39H47FN8O3 and a molecular weight of 694.86 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640098
Molecular FormulaC39H47FN8O3
Molecular Weight694.86 g/mol
Exact Mass694.38
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCO[C@H](C)C(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H47FN8O3/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-6-5-7-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25(3)51-4/h8-10,13,18,21-25,27-28H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44)/t25-,27?,28?/m1/s1
InChIKeyJKSGRYKGGDIZFW-AJVXGCDVSA-N
XLogP6.22
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 56.22
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'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640098) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CO[C@H](C)C(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is JKSGRYKGGDIZFW-AJVXGCDVSA-N. The full InChI is InChI=1S/C39H47FN8O3/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-6-5-7-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25(3)51-4/h8-10,13,18,21-25,27-28H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44)/t25-,27?,28?/m1/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'-[(2R)-2-methoxypropanoyl]-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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 694.86 g/mol, XLogP of 6.22, 8 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'-[(2R)-2-methoxypropanoyl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).