(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

C33H32F3N3O4 — CID 170587971

IUPAC(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN2CCC(F)(F)CC2)nc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C33H32F3N3O4/c1-20-6-3-11-26(34)29(20)31(40)38-27(32(41)42)18-21-7-4-9-24-23(21)8-5-10-25(24)30-28(43-2)13-12-22(37-30)19-39-16-14-33(35,36)15-17-39/h3-13,27H,14-19H2,1-2H3,(H,38,40)(H,41,42)/t27-/m0/s1
InChIKeyHYGSUCZFQVIYMS-MHZLTWQESA-N
MW591.63 g/mol
LogP6.01
Rot. Bonds9

About (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170587971) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
PubChem CID170587971
Molecular FormulaC33H32F3N3O4
Molecular Weight591.63 g/mol
Exact Mass591.23
IUPAC Name(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN2CCC(F)(F)CC2)nc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C33H32F3N3O4/c1-20-6-3-11-26(34)29(20)31(40)38-27(32(41)42)18-21-7-4-9-24-23(21)8-5-10-25(24)30-28(43-2)13-12-22(37-30)19-39-16-14-33(35,36)15-17-39/h3-13,27H,14-19H2,1-2H3,(H,38,40)(H,41,42)/t27-/m0/s1
InChIKeyHYGSUCZFQVIYMS-MHZLTWQESA-N
XLogP6.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170587971) is (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is COc1ccc(CN2CCC(F)(F)CC2)nc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is HYGSUCZFQVIYMS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32F3N3O4/c1-20-6-3-11-26(34)29(20)31(40)38-27(32(41)42)18-21-7-4-9-24-23(21)8-5-10-25(24)30-28(43-2)13-12-22(37-30)19-39-16-14-33(35,36)15-17-39/h3-13,27H,14-19H2,1-2H3,(H,38,40)(H,41,42)/t27-/m0/s1.
What are the key properties of (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 591.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170587971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).