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

C24H32F4N6O2 — CID 139464030

IUPAC(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C24H32F4N6O2/c25-10-4-13-34(12-2-1-6-19-8-7-17-5-3-11-29-21(17)32-19)14-9-20(22(35)36)33-23-30-15-18(16-31-23)24(26,27)28/h7-8,15-16,20H,1-6,9-14H2,(H,29,32)(H,35,36)(H,30,31,33)/t20-/m0/s1
InChIKeyYPNSPVVIDFWJJM-FQEVSTJZSA-N
MW512.55 g/mol
LogP4.19
Rot. Bonds14

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

(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 139464030) has the molecular formula C24H32F4N6O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is (2S)-4-[3-fluoropropyl-[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-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID139464030
Molecular FormulaC24H32F4N6O2
Molecular Weight512.55 g/mol
Exact Mass512.25
IUPAC Name(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C24H32F4N6O2/c25-10-4-13-34(12-2-1-6-19-8-7-17-5-3-11-29-21(17)32-19)14-9-20(22(35)36)33-23-30-15-18(16-31-23)24(26,27)28/h7-8,15-16,20H,1-6,9-14H2,(H,29,32)(H,35,36)(H,30,31,33)/t20-/m0/s1
InChIKeyYPNSPVVIDFWJJM-FQEVSTJZSA-N
XLogP4.19
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-[3-fluoropropyl-[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-[3-fluoropropyl-[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-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 139464030) is (2S)-4-[3-fluoropropyl-[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-[3-fluoropropyl-[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-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-4-[3-fluoropropyl-[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 YPNSPVVIDFWJJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32F4N6O2/c25-10-4-13-34(12-2-1-6-19-8-7-17-5-3-11-29-21(17)32-19)14-9-20(22(35)36)33-23-30-15-18(16-31-23)24(26,27)28/h7-8,15-16,20H,1-6,9-14H2,(H,29,32)(H,35,36)(H,30,31,33)/t20-/m0/s1.
What are the key properties of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
(2S)-4-[3-fluoropropyl-[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 512.55 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-fluoropropyl-[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 139464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).