(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

C31H35F3N6O3 — CID 58149630

IUPAC(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H35F3N6O3/c1-2-24-28(36-17-22(30(42)43)16-26(41)21-5-3-7-23(15-21)31(32,33)34)37-18-38-29(24)40-13-10-19(11-14-40)25-9-8-20-6-4-12-35-27(20)39-25/h3,5,7-9,15,18-19,22H,2,4,6,10-14,16-17H2,1H3,(H,35,39)(H,42,43)(H,36,37,38)/t22-/m0/s1
InChIKeyRWJXNRPJGQRLTH-QFIPXVFZSA-N
MW596.65 g/mol
LogP5.58
Rot. Bonds10

About (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 58149630) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID58149630
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H35F3N6O3/c1-2-24-28(36-17-22(30(42)43)16-26(41)21-5-3-7-23(15-21)31(32,33)34)37-18-38-29(24)40-13-10-19(11-14-40)25-9-8-20-6-4-12-35-27(20)39-25/h3,5,7-9,15,18-19,22H,2,4,6,10-14,16-17H2,1H3,(H,35,39)(H,42,43)(H,36,37,38)/t22-/m0/s1
InChIKeyRWJXNRPJGQRLTH-QFIPXVFZSA-N
XLogP5.58
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid
CID 119098920
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 58149567
tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 58149590
tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 58149645
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 59550810
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 59593242
3-[[5-Ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66656654
3-[2-(Dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370817
(3S)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370820
(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69371670
2-[1-[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]piperidin-2-yl]acetic acid
CID 72703840
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 90878666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 58149630) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid is CCc1c(NC[C@H](CC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is RWJXNRPJGQRLTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-2-24-28(36-17-22(30(42)43)16-26(41)21-5-3-7-23(15-21)31(32,33)34)37-18-38-29(24)40-13-10-19(11-14-40)25-9-8-20-6-4-12-35-27(20)39-25/h3,5,7-9,15,18-19,22H,2,4,6,10-14,16-17H2,1H3,(H,35,39)(H,42,43)(H,36,37,38)/t22-/m0/s1.
What are the key properties of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 596.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 58149630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).