2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C27H39F2N3O4 — CID 146462476

IUPAC2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCCC1(C(=O)NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C27H39F2N3O4/c1-2-26(10-12-27(28,29)13-11-26)25(35)32-22(24(33)34)9-15-36-21-16-18(17-21)5-7-20-8-6-19-4-3-14-30-23(19)31-20/h6,8,18,21-22H,2-5,7,9-17H2,1H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyYTGQZBADLMECJC-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.73
Rot. Bonds11

About 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462476) has the molecular formula C27H39F2N3O4 and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462476
Molecular FormulaC27H39F2N3O4
Molecular Weight507.62 g/mol
Exact Mass507.29
IUPAC Name2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCCC1(C(=O)NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C27H39F2N3O4/c1-2-26(10-12-27(28,29)13-11-26)25(35)32-22(24(33)34)9-15-36-21-16-18(17-21)5-7-20-8-6-19-4-3-14-30-23(19)31-20/h6,8,18,21-22H,2-5,7,9-17H2,1H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyYTGQZBADLMECJC-UHFFFAOYSA-N
XLogP4.73
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462476) is 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CCC1(C(=O)NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is YTGQZBADLMECJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N3O4/c1-2-26(10-12-27(28,29)13-11-26)25(35)32-22(24(33)34)9-15-36-21-16-18(17-21)5-7-20-8-6-19-4-3-14-30-23(19)31-20/h6,8,18,21-22H,2-5,7,9-17H2,1H3,(H,30,31)(H,32,35)(H,33,34).
What are the key properties of 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 507.62 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-4,4-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).