(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid

C28H35F2N7O2 — CID 139464204

IUPAC(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CC(F)F)C(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C28H35F2N7O2/c1-19-17-25(36-27(33-19)21-9-13-31-14-10-21)35-23(28(38)39)11-16-37(18-24(29)30)15-3-2-6-22-8-7-20-5-4-12-32-26(20)34-22/h7-10,13-14,17,23-24H,2-6,11-12,15-16,18H2,1H3,(H,32,34)(H,38,39)(H,33,35,36)/t23-/m0/s1
InChIKeyXDXCCFXTQYSODJ-QHCPKHFHSA-N
MW539.63 g/mol
LogP4.45
Rot. Bonds14

About (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139464204) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
PubChem CID139464204
Molecular FormulaC28H35F2N7O2
Molecular Weight539.63 g/mol
Exact Mass539.28
IUPAC Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CC(F)F)C(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C28H35F2N7O2/c1-19-17-25(36-27(33-19)21-9-13-31-14-10-21)35-23(28(38)39)11-16-37(18-24(29)30)15-3-2-6-22-8-7-20-5-4-12-32-26(20)34-22/h7-10,13-14,17,23-24H,2-6,11-12,15-16,18H2,1H3,(H,32,34)(H,38,39)(H,33,35,36)/t23-/m0/s1
InChIKeyXDXCCFXTQYSODJ-QHCPKHFHSA-N
XLogP4.45
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (CID 139464204) is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is Cc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CC(F)F)C(=O)O)nc(-c2ccncc2)n1.
What is the InChIKey of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is XDXCCFXTQYSODJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-19-17-25(36-27(33-19)21-9-13-31-14-10-21)35-23(28(38)39)11-16-37(18-24(29)30)15-3-2-6-22-8-7-20-5-4-12-32-26(20)34-22/h7-10,13-14,17,23-24H,2-6,11-12,15-16,18H2,1H3,(H,32,34)(H,38,39)(H,33,35,36)/t23-/m0/s1.
What are the key properties of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 539.63 g/mol, XLogP of 4.45, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).