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

C38H45FN8O3 — CID 146639950

IUPAC1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(CO)ncc4F)n3)ccc12
InChIInChI=1S/C38H45FN8O3/c1-23(2)46-22-41-33-19-31(42-36(35(33)46)43-32-16-26(21-48)40-20-30(32)39)25-7-8-29-34(15-25)47(28-17-27(18-28)45-11-5-4-6-12-45)37(50)38(29)9-13-44(14-10-38)24(3)49/h7-8,15-16,19-20,22-23,27-28,48H,4-6,9-14,17-18,21H2,1-3H3,(H,40,42,43)
InChIKeyYVPFRYVODPGQAV-UHFFFAOYSA-N
MW680.83 g/mol
LogP5.69
Rot. Bonds7

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

1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639950) has the molecular formula C38H45FN8O3 and a molecular weight of 680.83 g/mol. Its IUPAC name is 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639950
Molecular FormulaC38H45FN8O3
Molecular Weight680.83 g/mol
Exact Mass680.36
IUPAC Name1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(CO)ncc4F)n3)ccc12
InChIInChI=1S/C38H45FN8O3/c1-23(2)46-22-41-33-19-31(42-36(35(33)46)43-32-16-26(21-48)40-20-30(32)39)25-7-8-29-34(15-25)47(28-17-27(18-28)45-11-5-4-6-12-45)37(50)38(29)9-13-44(14-10-38)24(3)49/h7-8,15-16,19-20,22-23,27-28,48H,4-6,9-14,17-18,21H2,1-3H3,(H,40,42,43)
InChIKeyYVPFRYVODPGQAV-UHFFFAOYSA-N
XLogP5.69
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-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 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639950) is 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(CO)ncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is YVPFRYVODPGQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O3/c1-23(2)46-22-41-33-19-31(42-36(35(33)46)43-32-16-26(21-48)40-20-30(32)39)25-7-8-29-34(15-25)47(28-17-27(18-28)45-11-5-4-6-12-45)37(50)38(29)9-13-44(14-10-38)24(3)49/h7-8,15-16,19-20,22-23,27-28,48H,4-6,9-14,17-18,21H2,1-3H3,(H,40,42,43).
What are the key properties of 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 680.83 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[4-[[5-fluoro-2-(hydroxymethyl)-4-pyridinyl]amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).