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

C25H34F3N7O3 — CID 139464425

IUPAC(2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCN(C)C(=O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C25H34F3N7O3/c1-34(2)21(36)16-35(12-4-3-7-19-9-8-17-6-5-11-29-22(17)32-19)13-10-20(23(37)38)33-24-30-14-18(15-31-24)25(26,27)28/h8-9,14-15,20H,3-7,10-13,16H2,1-2H3,(H,29,32)(H,37,38)(H,30,31,33)/t20-/m0/s1
InChIKeyLGXRBPOHXLBIKM-FQEVSTJZSA-N
MW537.59 g/mol
LogP2.92
Rot. Bonds13

About (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 139464425) has the molecular formula C25H34F3N7O3 and a molecular weight of 537.59 g/mol. Its IUPAC name is (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID139464425
Molecular FormulaC25H34F3N7O3
Molecular Weight537.59 g/mol
Exact Mass537.27
IUPAC Name(2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCN(C)C(=O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C25H34F3N7O3/c1-34(2)21(36)16-35(12-4-3-7-19-9-8-17-6-5-11-29-22(17)32-19)13-10-20(23(37)38)33-24-30-14-18(15-31-24)25(26,27)28/h8-9,14-15,20H,3-7,10-13,16H2,1-2H3,(H,29,32)(H,37,38)(H,30,31,33)/t20-/m0/s1
InChIKeyLGXRBPOHXLBIKM-FQEVSTJZSA-N
XLogP2.92
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 52.92
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-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 139464425) is (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is CN(C)C(=O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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 LGXRBPOHXLBIKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34F3N7O3/c1-34(2)21(36)16-35(12-4-3-7-19-9-8-17-6-5-11-29-22(17)32-19)13-10-20(23(37)38)33-24-30-14-18(15-31-24)25(26,27)28/h8-9,14-15,20H,3-7,10-13,16H2,1-2H3,(H,29,32)(H,37,38)(H,30,31,33)/t20-/m0/s1.
What are the key properties of (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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-(dimethylamino)-2-oxoethyl]-[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 537.59 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[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 139464425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).