(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid

C23H22ClFN4O4 — CID 68974804

IUPAC(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)nc2)n1
InChIInChI=1S/C23H22ClFN4O4/c1-26-21-4-2-3-15(28-21)9-10-33-17-7-6-16(27-13-17)12-20(23(31)32)29-22(30)18-8-5-14(25)11-19(18)24/h2-8,11,13,20H,9-10,12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyATYXIOJCIUAHIZ-FQEVSTJZSA-N
MW472.90 g/mol
LogP3.36
Rot. Bonds10

About (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid

(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 68974804) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
PubChem CID68974804
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)nc2)n1
InChIInChI=1S/C23H22ClFN4O4/c1-26-21-4-2-3-15(28-21)9-10-33-17-7-6-16(27-13-17)12-20(23(31)32)29-22(30)18-8-5-14(25)11-19(18)24/h2-8,11,13,20H,9-10,12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyATYXIOJCIUAHIZ-FQEVSTJZSA-N
XLogP3.36
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid (CID 68974804) is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)nc2)n1.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid?
The InChIKey is ATYXIOJCIUAHIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-26-21-4-2-3-15(28-21)9-10-33-17-7-6-16(27-13-17)12-20(23(31)32)29-22(30)18-8-5-14(25)11-19(18)24/h2-8,11,13,20H,9-10,12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid?
(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 472.90 g/mol, XLogP of 3.36, 10 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-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 68974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).