(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid

C31H38F2N6O3 — CID 146209099

IUPAC(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C)n(-c2cccc(C(=O)N[C@@H](CCN3CC(CCc4ccc5c(n4)NCCC5)CC(F)(F)C3)C(=O)O)c2)n1
InChIInChI=1S/C31H38F2N6O3/c1-20-15-21(2)39(37-20)26-7-3-5-24(16-26)29(40)36-27(30(41)42)12-14-38-18-22(17-31(32,33)19-38)8-10-25-11-9-23-6-4-13-34-28(23)35-25/h3,5,7,9,11,15-16,22,27H,4,6,8,10,12-14,17-19H2,1-2H3,(H,34,35)(H,36,40)(H,41,42)/t22?,27-/m0/s1
InChIKeyFYMXTOJRADNZKX-ZUILJJEPSA-N
MW580.68 g/mol
LogP4.41
Rot. Bonds10

About (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid

(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid (PubChem CID 146209099) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid
PubChem CID146209099
Molecular FormulaC31H38F2N6O3
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC Name(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C)n(-c2cccc(C(=O)N[C@@H](CCN3CC(CCc4ccc5c(n4)NCCC5)CC(F)(F)C3)C(=O)O)c2)n1
InChIInChI=1S/C31H38F2N6O3/c1-20-15-21(2)39(37-20)26-7-3-5-24(16-26)29(40)36-27(30(41)42)12-14-38-18-22(17-31(32,33)19-38)8-10-25-11-9-23-6-4-13-34-28(23)35-25/h3,5,7,9,11,15-16,22,27H,4,6,8,10,12-14,17-19H2,1-2H3,(H,34,35)(H,36,40)(H,41,42)/t22?,27-/m0/s1
InChIKeyFYMXTOJRADNZKX-ZUILJJEPSA-N
XLogP4.41
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 150824094
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid
CID 146209188
(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192691
(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192692
2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192646
2-[(1-propan-2-ylindazole-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948283
2-[(2-methylindazole-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462644
(2S)-2-[(3-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462612
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoic acid
CID 139030529
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid (CID 146209099) is (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid is Cc1cc(C)n(-c2cccc(C(=O)N[C@@H](CCN3CC(CCc4ccc5c(n4)NCCC5)CC(F)(F)C3)C(=O)O)c2)n1.
What is the InChIKey of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid?
The InChIKey is FYMXTOJRADNZKX-ZUILJJEPSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-20-15-21(2)39(37-20)26-7-3-5-24(16-26)29(40)36-27(30(41)42)12-14-38-18-22(17-31(32,33)19-38)8-10-25-11-9-23-6-4-13-34-28(23)35-25/h3,5,7,9,11,15-16,22,27H,4,6,8,10,12-14,17-19H2,1-2H3,(H,34,35)(H,36,40)(H,41,42)/t22?,27-/m0/s1.
What are the key properties of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid?
(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid has a molecular weight of 580.68 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 146209099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).