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

C29H35F3N6O3 — CID 139463608

IUPAC(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C29H35F3N6O3/c30-29(31,32)28-34-16-13-25(37-28)36-24(27(39)40)14-18-38(19-20-41-23-9-2-1-3-10-23)17-5-4-8-22-12-11-21-7-6-15-33-26(21)35-22/h1-3,9-13,16,24H,4-8,14-15,17-20H2,(H,33,35)(H,39,40)(H,34,36,37)/t24-/m0/s1
InChIKeyBJXDZMMLRLXKIE-DEOSSOPVSA-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid

(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139463608) 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-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139463608
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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C29H35F3N6O3/c30-29(31,32)28-34-16-13-25(37-28)36-24(27(39)40)14-18-38(19-20-41-23-9-2-1-3-10-23)17-5-4-8-22-12-11-21-7-6-15-33-26(21)35-22/h1-3,9-13,16,24H,4-8,14-15,17-20H2,(H,33,35)(H,39,40)(H,34,36,37)/t24-/m0/s1
InChIKeyBJXDZMMLRLXKIE-DEOSSOPVSA-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'}

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

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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-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139463608) is (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ccnc(C(F)(F)F)n1.
What is the InChIKey of (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is BJXDZMMLRLXKIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c30-29(31,32)28-34-16-13-25(37-28)36-24(27(39)40)14-18-38(19-20-41-23-9-2-1-3-10-23)17-5-4-8-22-12-11-21-7-6-15-33-26(21)35-22/h1-3,9-13,16,24H,4-8,14-15,17-20H2,(H,33,35)(H,39,40)(H,34,36,37)/t24-/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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139463608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).