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

C25H35F3N6O3 — CID 139464500

IUPAC(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C25H35F3N6O3/c1-17(37-2)16-34(14-4-3-7-19-9-8-18-6-5-12-29-22(18)31-19)15-11-20(23(35)36)32-21-10-13-30-24(33-21)25(26,27)28/h8-10,13,17,20H,3-7,11-12,14-16H2,1-2H3,(H,29,31)(H,35,36)(H,30,32,33)/t17-,20+/m1/s1
InChIKeyKPCVTZQMIDGDSD-XLIONFOSSA-N
MW524.59 g/mol
LogP3.86
Rot. Bonds14

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

(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139464500) has the molecular formula C25H35F3N6O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S)-4-[[(2R)-2-methoxypropyl]-[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-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139464500
Molecular FormulaC25H35F3N6O3
Molecular Weight524.59 g/mol
Exact Mass524.27
IUPAC Name(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C25H35F3N6O3/c1-17(37-2)16-34(14-4-3-7-19-9-8-18-6-5-12-29-22(18)31-19)15-11-20(23(35)36)32-21-10-13-30-24(33-21)25(26,27)28/h8-10,13,17,20H,3-7,11-12,14-16H2,1-2H3,(H,29,31)(H,35,36)(H,30,32,33)/t17-,20+/m1/s1
InChIKeyKPCVTZQMIDGDSD-XLIONFOSSA-N
XLogP3.86
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2R)-2-methoxypropyl]-[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-[[(2R)-2-methoxypropyl]-[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-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139464500) is (2S)-4-[[(2R)-2-methoxypropyl]-[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-[[(2R)-2-methoxypropyl]-[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-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2R)-2-methoxypropyl]-[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 KPCVTZQMIDGDSD-XLIONFOSSA-N. The full InChI is InChI=1S/C25H35F3N6O3/c1-17(37-2)16-34(14-4-3-7-19-9-8-18-6-5-12-29-22(18)31-19)15-11-20(23(35)36)32-21-10-13-30-24(33-21)25(26,27)28/h8-10,13,17,20H,3-7,11-12,14-16H2,1-2H3,(H,29,31)(H,35,36)(H,30,32,33)/t17-,20+/m1/s1.
What are the key properties of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
(2S)-4-[[(2R)-2-methoxypropyl]-[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 524.59 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R)-2-methoxypropyl]-[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 139464500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).