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

C14H12F3N3O2 — CID 23000576

IUPAC2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C14H12F3N3O2/c15-12-9(7-11(21)22)4-6-19-13(12)20-8-14(16,17)10-3-1-2-5-18-10/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKeyJHMIPNXJHJHWPM-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.45
Rot. Bonds6

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

2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 23000576) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
PubChem CID23000576
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C14H12F3N3O2/c15-12-9(7-11(21)22)4-6-19-13(12)20-8-14(16,17)10-3-1-2-5-18-10/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKeyJHMIPNXJHJHWPM-UHFFFAOYSA-N
XLogP2.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid (CID 23000576) is 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid is O=C(O)Cc1ccnc(NCC(F)(F)c2ccccn2)c1F.
What is the InChIKey of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
The InChIKey is JHMIPNXJHJHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-12-9(7-11(21)22)4-6-19-13(12)20-8-14(16,17)10-3-1-2-5-18-10/h1-6H,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid?
2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 311.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 23000576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).