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

C29H35F3N6O3 — CID 139464573

IUPAC(2S)-4-[2-phenoxyethyl-[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)CCOc1ccccc1)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H35F3N6O3/c30-29(31,32)22-19-34-28(35-20-22)37-25(27(39)40)13-16-38(17-18-41-24-9-2-1-3-10-24)15-5-4-8-23-12-11-21-7-6-14-33-26(21)36-23/h1-3,9-12,19-20,25H,4-8,13-18H2,(H,33,36)(H,39,40)(H,34,35,37)/t25-/m0/s1
InChIKeyFLQSXLCACLDDAH-VWLOTQADSA-N
MW572.63 g/mol
LogP4.91
Rot. Bonds15

About (2S)-4-[2-phenoxyethyl-[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-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 139464573) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is (2S)-4-[2-phenoxyethyl-[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-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID139464573
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Name(2S)-4-[2-phenoxyethyl-[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)CCOc1ccccc1)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H35F3N6O3/c30-29(31,32)22-19-34-28(35-20-22)37-25(27(39)40)13-16-38(17-18-41-24-9-2-1-3-10-24)15-5-4-8-23-12-11-21-7-6-14-33-26(21)36-23/h1-3,9-12,19-20,25H,4-8,13-18H2,(H,33,36)(H,39,40)(H,34,35,37)/t25-/m0/s1
InChIKeyFLQSXLCACLDDAH-VWLOTQADSA-N
XLogP4.91
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-phenoxyethyl-[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-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 139464573) is (2S)-4-[2-phenoxyethyl-[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-phenoxyethyl-[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-phenoxyethyl-[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)CCOc1ccccc1)Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-4-[2-phenoxyethyl-[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 FLQSXLCACLDDAH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c30-29(31,32)22-19-34-28(35-20-22)37-25(27(39)40)13-16-38(17-18-41-24-9-2-1-3-10-24)15-5-4-8-23-12-11-21-7-6-14-33-26(21)36-23/h1-3,9-12,19-20,25H,4-8,13-18H2,(H,33,36)(H,39,40)(H,34,35,37)/t25-/m0/s1.
What are the key properties of (2S)-4-[2-phenoxyethyl-[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-phenoxyethyl-[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 572.63 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-phenoxyethyl-[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 139464573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).