4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid

C43H51FN8O4 — CID 174167073

IUPAC4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCC(C(=O)O)CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C43H51FN8O4/c1-26(2)51-25-46-36-23-35(48-39(38(36)51)47-34-12-15-45-24-33(34)44)29-10-11-32-37(20-29)52(31-21-30(22-31)49-16-4-3-5-17-49)42(56)43(32)13-18-50(19-14-43)40(53)27-6-8-28(9-7-27)41(54)55/h10-12,15,20,23-28,30-31H,3-9,13-14,16-19,21-22H2,1-2H3,(H,54,55)(H,45,47,48)
InChIKeyYNZDBJQCNVFBRY-UHFFFAOYSA-N
MW762.93 g/mol
LogP7.07
Rot. Bonds8

About 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid

4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 174167073) has the molecular formula C43H51FN8O4 and a molecular weight of 762.93 g/mol. Its IUPAC name is 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID174167073
Molecular FormulaC43H51FN8O4
Molecular Weight762.93 g/mol
Exact Mass762.40
IUPAC Name4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCC(C(=O)O)CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C43H51FN8O4/c1-26(2)51-25-46-36-23-35(48-39(38(36)51)47-34-12-15-45-24-33(34)44)29-10-11-32-37(20-29)52(31-21-30(22-31)49-16-4-3-5-17-49)42(56)43(32)13-18-50(19-14-43)40(53)27-6-8-28(9-7-27)41(54)55/h10-12,15,20,23-28,30-31H,3-9,13-14,16-19,21-22H2,1-2H3,(H,54,55)(H,45,47,48)
InChIKeyYNZDBJQCNVFBRY-UHFFFAOYSA-N
XLogP7.07
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid (CID 174167073) is 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCC(C(=O)O)CC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YNZDBJQCNVFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN8O4/c1-26(2)51-25-46-36-23-35(48-39(38(36)51)47-34-12-15-45-24-33(34)44)29-10-11-32-37(20-29)52(31-21-30(22-31)49-16-4-3-5-17-49)42(56)43(32)13-18-50(19-14-43)40(53)27-6-8-28(9-7-27)41(54)55/h10-12,15,20,23-28,30-31H,3-9,13-14,16-19,21-22H2,1-2H3,(H,54,55)(H,45,47,48).
What are the key properties of 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid?
4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 762.93 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174167073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).