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

C24H33F3N6O3 — CID 139463752

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C24H33F3N6O3/c1-36-16-15-33(13-3-2-6-18-8-7-17-5-4-11-28-21(17)30-18)14-10-19(22(34)35)31-20-9-12-29-23(32-20)24(25,26)27/h7-9,12,19H,2-6,10-11,13-16H2,1H3,(H,28,30)(H,34,35)(H,29,31,32)/t19-/m0/s1
InChIKeyDRPFMHBSKICVQX-IBGZPJMESA-N
MW510.56 g/mol
LogP3.47
Rot. Bonds14

About (2S)-4-[2-methoxyethyl-[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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139463752) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139463752
Molecular FormulaC24H33F3N6O3
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C24H33F3N6O3/c1-36-16-15-33(13-3-2-6-18-8-7-17-5-4-11-28-21(17)30-18)14-10-19(22(34)35)31-20-9-12-29-23(32-20)24(25,26)27/h7-9,12,19H,2-6,10-11,13-16H2,1H3,(H,28,30)(H,34,35)(H,29,31,32)/t19-/m0/s1
InChIKeyDRPFMHBSKICVQX-IBGZPJMESA-N
XLogP3.47
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.47
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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid with MolForge

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Related Compounds

Bexotegras
CID 135390719
PharmaGSID_47333
CID 9951932
(S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10135509
(S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11292789
trans-4-((2-(Butylamino)-5-(4-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol
CID 72792560
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463293
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463413
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
CID 139463566
(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
(2S)-2-[(7-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464179
2-Methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid
CID 119099056

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-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139463752) is (2S)-4-[2-methoxyethyl-[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-methoxyethyl-[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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is DRPFMHBSKICVQX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33F3N6O3/c1-36-16-15-33(13-3-2-6-18-8-7-17-5-4-11-28-21(17)30-18)14-10-19(22(34)35)31-20-9-12-29-23(32-20)24(25,26)27/h7-9,12,19H,2-6,10-11,13-16H2,1H3,(H,28,30)(H,34,35)(H,29,31,32)/t19-/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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
(2S)-4-[2-methoxyethyl-[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 510.56 g/mol, XLogP of 3.47, 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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139463752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).