8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one

C32H36FN5O2 — CID 170271340

IUPAC8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one
SMILESCC1CC(c2cccc(-c3coc4c(C5(F)CC5)nc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H36FN5O2/c1-19-15-31(16-19,29-37-34-18-38(29)4)22-8-5-7-21(13-22)24-17-40-27-23(26(24)39)14-25(35-28(27)32(33)11-12-32)20(2)36-30(3)9-6-10-30/h5,7-8,13-14,17-20,36H,6,9-12,15-16H2,1-4H3
InChIKeyPJHKERGCFOMYLF-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.25
Rot. Bonds7

About 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one

8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one (PubChem CID 170271340) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one
PubChem CID170271340
Molecular FormulaC32H36FN5O2
Molecular Weight541.67 g/mol
Exact Mass541.29
IUPAC Name8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one
SMILESCC1CC(c2cccc(-c3coc4c(C5(F)CC5)nc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H36FN5O2/c1-19-15-31(16-19,29-37-34-18-38(29)4)22-8-5-7-21(13-22)24-17-40-27-23(26(24)39)14-25(35-28(27)32(33)11-12-32)20(2)36-30(3)9-6-10-30/h5,7-8,13-14,17-20,36H,6,9-12,15-16H2,1-4H3
InChIKeyPJHKERGCFOMYLF-UHFFFAOYSA-N
XLogP6.25
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?
The IUPAC name of 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one (CID 170271340) is 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one.
What is the SMILES notation for 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?
The canonical SMILES for 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one is CC1CC(c2cccc(-c3coc4c(C5(F)CC5)nc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?
The InChIKey is PJHKERGCFOMYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-19-15-31(16-19,29-37-34-18-38(29)4)22-8-5-7-21(13-22)24-17-40-27-23(26(24)39)14-25(35-28(27)32(33)11-12-32)20(2)36-30(3)9-6-10-30/h5,7-8,13-14,17-20,36H,6,9-12,15-16H2,1-4H3.
What are the key properties of 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?
8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one has a molecular weight of 541.67 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one is sourced from PubChem (CID 170271340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).