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

C28H35F3N6O3 — CID 139463877

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1
InChIKeyITUSCLRGOZYBSW-QHCPKHFHSA-N
MW560.62 g/mol
LogP4.63
Rot. Bonds14

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

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 139463877) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
PubChem CID139463877
Molecular FormulaC28H35F3N6O3
Molecular Weight560.62 g/mol
Exact Mass560.27
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1
InChIKeyITUSCLRGOZYBSW-QHCPKHFHSA-N
XLogP4.63
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.63
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (CID 139463877) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O.
What is the InChIKey of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The InChIKey is ITUSCLRGOZYBSW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1.
What are the key properties of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 560.62 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139463877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).