4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid

C15H18ClF2N3O2 — CID 90014872

IUPAC4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C15H18ClF2N3O2/c16-12-7-11(10-1-4-20(5-2-10)14(22)23)8-13(19-12)21-6-3-15(17,18)9-21/h7-8,10H,1-6,9H2,(H,22,23)
InChIKeyAMJCBDLEGXNYJV-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.44
Rot. Bonds2

About 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid

4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 90014872) has the molecular formula C15H18ClF2N3O2 and a molecular weight of 345.78 g/mol. Its IUPAC name is 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid
PubChem CID90014872
Molecular FormulaC15H18ClF2N3O2
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C15H18ClF2N3O2/c16-12-7-11(10-1-4-20(5-2-10)14(22)23)8-13(19-12)21-6-3-15(17,18)9-21/h7-8,10H,1-6,9H2,(H,22,23)
InChIKeyAMJCBDLEGXNYJV-UHFFFAOYSA-N
XLogP3.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[6-Chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
CID 135044768
1-Acetyl-4-methyl-6-chloro-7-azaindoline
CID 1205531
4-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 17968610
1-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
CID 20339551
(2S)-4-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 21109181
tert-Butyl 4-(6-chloro-4-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylate
CID 46899906
4-(6-Chloro-4-difluoromethylpyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
CID 46899907
tert-Butyl 4-(6-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylate
CID 58181279
Tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 58286973
Tert-butyl 4-[6-chloro-4-iodo-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 58286977
4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 67029844
3-Chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
CID 68952859

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid (CID 90014872) is 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is AMJCBDLEGXNYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O2/c16-12-7-11(10-1-4-20(5-2-10)14(22)23)8-13(19-12)21-6-3-15(17,18)9-21/h7-8,10H,1-6,9H2,(H,22,23).
What are the key properties of 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid?
4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).