4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid

C20H17ClFN3O2 — CID 118211440

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C20H17ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-11H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyRKRMTEVRIGIXES-UHFFFAOYSA-N
MW385.83 g/mol
LogP5.50
Rot. Bonds5

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 118211440) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID118211440
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C20H17ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-11H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyRKRMTEVRIGIXES-UHFFFAOYSA-N
XLogP5.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.83
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 118211440) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is RKRMTEVRIGIXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-11H,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 385.83 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118211440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).