(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C29H34F4N6O3 — CID 139464728

IUPAC(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H34F4N6O3/c30-22-7-10-24(11-8-22)42-17-16-39(14-2-1-5-23-9-6-20-4-3-13-34-26(20)37-23)15-12-25(27(40)41)38-28-35-18-21(19-36-28)29(31,32)33/h6-11,18-19,25H,1-5,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t25-/m0/s1
InChIKeyYIECNNGRAZAQBT-VWLOTQADSA-N
MW590.62 g/mol
LogP5.05
Rot. Bonds15

About (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 139464728) has the molecular formula C29H34F4N6O3 and a molecular weight of 590.62 g/mol. Its IUPAC name is (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID139464728
Molecular FormulaC29H34F4N6O3
Molecular Weight590.62 g/mol
Exact Mass590.26
IUPAC Name(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H34F4N6O3/c30-22-7-10-24(11-8-22)42-17-16-39(14-2-1-5-23-9-6-20-4-3-13-34-26(20)37-23)15-12-25(27(40)41)38-28-35-18-21(19-36-28)29(31,32)33/h6-11,18-19,25H,1-5,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t25-/m0/s1
InChIKeyYIECNNGRAZAQBT-VWLOTQADSA-N
XLogP5.05
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 139464728) is (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is YIECNNGRAZAQBT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F4N6O3/c30-22-7-10-24(11-8-22)42-17-16-39(14-2-1-5-23-9-6-20-4-3-13-34-26(20)37-23)15-12-25(27(40)41)38-28-35-18-21(19-36-28)29(31,32)33/h6-11,18-19,25H,1-5,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t25-/m0/s1.
What are the key properties of (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 590.62 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 139464728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).