6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C40H44F2N8O2 — CID 146639965

IUPAC6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCCn1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H44F2N8O2/c1-2-47-24-44-32-19-31(46-35(34(32)47)45-30-8-11-43-20-29(30)41)25-6-7-28-33(16-25)50(27-17-26(18-27)48-12-4-3-5-13-48)37(52)40(28)9-14-49(15-10-40)36(51)38-21-39(42,22-38)23-38/h6-8,11,16,19-20,24,26-27H,2-5,9-10,12-15,17-18,21-23H2,1H3,(H,43,45,46)
InChIKeyIKCYKTRYXKKMFR-UHFFFAOYSA-N
MW706.84 g/mol
LogP6.51
Rot. Bonds7

About 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639965) has the molecular formula C40H44F2N8O2 and a molecular weight of 706.84 g/mol. Its IUPAC name is 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639965
Molecular FormulaC40H44F2N8O2
Molecular Weight706.84 g/mol
Exact Mass706.36
IUPAC Name6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCCn1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H44F2N8O2/c1-2-47-24-44-32-19-31(46-35(34(32)47)45-30-8-11-43-20-29(30)41)25-6-7-28-33(16-25)50(27-17-26(18-27)48-12-4-3-5-13-48)37(52)40(28)9-14-49(15-10-40)36(51)38-21-39(42,22-38)23-38/h6-8,11,16,19-20,24,26-27H,2-5,9-10,12-15,17-18,21-23H2,1H3,(H,43,45,46)
InChIKeyIKCYKTRYXKKMFR-UHFFFAOYSA-N
XLogP6.51
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-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-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639965) is 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CCn1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is IKCYKTRYXKKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N8O2/c1-2-47-24-44-32-19-31(46-35(34(32)47)45-30-8-11-43-20-29(30)41)25-6-7-28-33(16-25)50(27-17-26(18-27)48-12-4-3-5-13-48)37(52)40(28)9-14-49(15-10-40)36(51)38-21-39(42,22-38)23-38/h6-8,11,16,19-20,24,26-27H,2-5,9-10,12-15,17-18,21-23H2,1H3,(H,43,45,46).
What are the key properties of 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 706.84 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).