2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C17H17ClFN3O3 — CID 155187814

IUPAC2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1C2(F)CC1(COc1ccn(-c3ccc(C(=O)O)c(Cl)n3)n1)[C@@H]2C
InChIInChI=1S/C17H17ClFN3O3/c1-9-16(7-17(9,19)10(16)2)8-25-13-5-6-22(21-13)12-4-3-11(15(23)24)14(18)20-12/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/t9-,10-,16?,17?/m0/s1
InChIKeyISAYOZGYZQGSDU-ILFNSWOPSA-N
MW365.79 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 155187814) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID155187814
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1C2(F)CC1(COc1ccn(-c3ccc(C(=O)O)c(Cl)n3)n1)[C@@H]2C
InChIInChI=1S/C17H17ClFN3O3/c1-9-16(7-17(9,19)10(16)2)8-25-13-5-6-22(21-13)12-4-3-11(15(23)24)14(18)20-12/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/t9-,10-,16?,17?/m0/s1
InChIKeyISAYOZGYZQGSDU-ILFNSWOPSA-N
XLogP3.38
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 155187814) is 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is C[C@@H]1C2(F)CC1(COc1ccn(-c3ccc(C(=O)O)c(Cl)n3)n1)[C@@H]2C.
What is the InChIKey of 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ISAYOZGYZQGSDU-ILFNSWOPSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-9-16(7-17(9,19)10(16)2)8-25-13-5-6-22(21-13)12-4-3-11(15(23)24)14(18)20-12/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)/t9-,10-,16?,17?/m0/s1.
What are the key properties of 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 365.79 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155187814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).