(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid

C25H34F4N6O3 — CID 139463767

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C25H34F4N6O3/c1-38-16-18(26)15-35(13-3-2-6-19-8-7-17-5-4-11-30-22(17)32-19)14-10-20(23(36)37)33-21-9-12-31-24(34-21)25(27,28)29/h7-9,12,18,20H,2-6,10-11,13-16H2,1H3,(H,30,32)(H,36,37)(H,31,33,34)/t18-,20-/m0/s1
InChIKeyDRNAKEUEIWVLBV-ICSRJNTNSA-N
MW542.58 g/mol
LogP3.81
Rot. Bonds15

About (2S)-4-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-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 139463767) has the molecular formula C25H34F4N6O3 and a molecular weight of 542.58 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139463767
Molecular FormulaC25H34F4N6O3
Molecular Weight542.58 g/mol
Exact Mass542.26
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C25H34F4N6O3/c1-38-16-18(26)15-35(13-3-2-6-19-8-7-17-5-4-11-30-22(17)32-19)14-10-20(23(36)37)33-21-9-12-31-24(34-21)25(27,28)29/h7-9,12,18,20H,2-6,10-11,13-16H2,1H3,(H,30,32)(H,36,37)(H,31,33,34)/t18-,20-/m0/s1
InChIKeyDRNAKEUEIWVLBV-ICSRJNTNSA-N
XLogP3.81
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139463767) is (2S)-4-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S)-2-fluoro-3-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 DRNAKEUEIWVLBV-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H34F4N6O3/c1-38-16-18(26)15-35(13-3-2-6-19-8-7-17-5-4-11-30-22(17)32-19)14-10-20(23(36)37)33-21-9-12-31-24(34-21)25(27,28)29/h7-9,12,18,20H,2-6,10-11,13-16H2,1H3,(H,30,32)(H,36,37)(H,31,33,34)/t18-,20-/m0/s1.
What are the key properties of (2S)-4-[[(2S)-2-fluoro-3-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-[[(2S)-2-fluoro-3-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 542.58 g/mol, XLogP of 3.81, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-fluoro-3-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 139463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).