(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

C25H24ClFN4O4 — CID 68974311

IUPAC(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClFN4O4/c26-21-12-16(27)4-8-20(21)24(32)31-22(25(33)34)13-18-6-7-19(14-29-18)35-11-9-17-5-3-15-2-1-10-28-23(15)30-17/h3-8,12,14,22H,1-2,9-11,13H2,(H,28,30)(H,31,32)(H,33,34)/t22-/m0/s1
InChIKeyDUFSKXHGGDJHDU-QFIPXVFZSA-N
MW498.94 g/mol
LogP3.67
Rot. Bonds9

About (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 68974311) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
PubChem CID68974311
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClFN4O4/c26-21-12-16(27)4-8-20(21)24(32)31-22(25(33)34)13-18-6-7-19(14-29-18)35-11-9-17-5-3-15-2-1-10-28-23(15)30-17/h3-8,12,14,22H,1-2,9-11,13H2,(H,28,30)(H,31,32)(H,33,34)/t22-/m0/s1
InChIKeyDUFSKXHGGDJHDU-QFIPXVFZSA-N
XLogP3.67
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (CID 68974311) is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The InChIKey is DUFSKXHGGDJHDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c26-21-12-16(27)4-8-20(21)24(32)31-22(25(33)34)13-18-6-7-19(14-29-18)35-11-9-17-5-3-15-2-1-10-28-23(15)30-17/h3-8,12,14,22H,1-2,9-11,13H2,(H,28,30)(H,31,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 498.94 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 68974311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).