1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one

C40H49FN8O2 — CID 146640094

IUPAC1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC4(CCC4)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-21-33(45-37(36(34)48)44-32-8-14-42-22-31(32)41)27-6-7-30-35(18-27)49(38(51)40(30)12-16-46(17-13-40)26(3)50)29-19-28(20-29)47-15-5-11-39(23-47)9-4-10-39/h6-8,14,18,21-22,24-26,28-29,50H,4-5,9-13,15-17,19-20,23H2,1-3H3,(H,42,44,45)
InChIKeyXUGPNYRICLNTQY-UHFFFAOYSA-N
MW692.88 g/mol
LogP6.77
Rot. Bonds7

About 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one

1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640094) has the molecular formula C40H49FN8O2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640094
Molecular FormulaC40H49FN8O2
Molecular Weight692.88 g/mol
Exact Mass692.40
IUPAC Name1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC4(CCC4)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-21-33(45-37(36(34)48)44-32-8-14-42-22-31(32)41)27-6-7-30-35(18-27)49(38(51)40(30)12-16-46(17-13-40)26(3)50)29-19-28(20-29)47-15-5-11-39(23-47)9-4-10-39/h6-8,14,18,21-22,24-26,28-29,50H,4-5,9-13,15-17,19-20,23H2,1-3H3,(H,42,44,45)
InChIKeyXUGPNYRICLNTQY-UHFFFAOYSA-N
XLogP6.77
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640094) is 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one is CC(O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC4(CCC4)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is XUGPNYRICLNTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-21-33(45-37(36(34)48)44-32-8-14-42-22-31(32)41)27-6-7-30-35(18-27)49(38(51)40(30)12-16-46(17-13-40)26(3)50)29-19-28(20-29)47-15-5-11-39(23-47)9-4-10-39/h6-8,14,18,21-22,24-26,28-29,50H,4-5,9-13,15-17,19-20,23H2,1-3H3,(H,42,44,45).
What are the key properties of 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 692.88 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-azaspiro[3.5]nonan-6-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).