2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid

C14H11ClF3N3O2 — CID 23000569

IUPAC2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C14H11ClF3N3O2/c15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h1-4,6H,5,7H2,(H,20,21)(H,22,23)
InChIKeyCARJMOKICSDVPE-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.10
Rot. Bonds6

About 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 23000569) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
PubChem CID23000569
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C14H11ClF3N3O2/c15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h1-4,6H,5,7H2,(H,20,21)(H,22,23)
InChIKeyCARJMOKICSDVPE-UHFFFAOYSA-N
XLogP3.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R)-3-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)cyclopentanecarboxylic acid
CID 66936933
cis-(1R,3S)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 70794050
3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide
CID 10115318
(5-Chloro-2-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000557
Ethyl(3-chloro-6-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2,5-difluoro-4-pyridinyl)acetate
CID 23000565
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3-fluoro-4-pyridinyl)acetate
CID 23000568
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
2-[2-[[2,2-Difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000572
2-[5-Chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000574
{2-[(2,2-Difluoro-2-pyridin-2-ylethyl)amino]-3-fluoropyridin-4-yl}acetic acid
CID 23000576
2-[2-[(2,2-Difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid
CID 23000585
(2-{[2,2-Difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-3-fluoropyridin-4-yl)acetic acid
CID 23000586

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid (CID 23000569) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid is O=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.
What is the InChIKey of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The InChIKey is CARJMOKICSDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h1-4,6H,5,7H2,(H,20,21)(H,22,23).
What are the key properties of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 345.71 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 23000569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).