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

C16H15ClF3N3O2 — CID 70031581

IUPAC2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C16H15ClF3N3O2/c1-2-9(15(24)25)12-10(17)7-22-14(13(12)18)23-8-16(19,20)11-5-3-4-6-21-11/h3-7,9H,2,8H2,1H3,(H,22,23)(H,24,25)
InChIKeySVHXVHGDKMUQSF-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.05
Rot. Bonds7

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

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 70031581) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid
PubChem CID70031581
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C16H15ClF3N3O2/c1-2-9(15(24)25)12-10(17)7-22-14(13(12)18)23-8-16(19,20)11-5-3-4-6-21-11/h3-7,9H,2,8H2,1H3,(H,22,23)(H,24,25)
InChIKeySVHXVHGDKMUQSF-UHFFFAOYSA-N
XLogP4.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.05
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]butanoic acid with MolForge

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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]butanoic acid?
The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 70031581) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid?
The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1c(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]butanoic acid?
The InChIKey is SVHXVHGDKMUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-2-9(15(24)25)12-10(17)7-22-14(13(12)18)23-8-16(19,20)11-5-3-4-6-21-11/h3-7,9H,2,8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid?
2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 373.76 g/mol, XLogP of 4.05, 7 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]butanoic acid is sourced from PubChem (CID 70031581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).