1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid

C23H21ClFN3O3 — CID 90040713

IUPAC1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1
InChIInChI=1S/C23H21ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)28-18-6-2-5-17(25)20(18)21(26-28)27-11-9-14(10-12-27)23(30)31/h1-6,13-14H,7-12H2,(H,30,31)
InChIKeyZACCNQCEKOLBBO-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.70
Rot. Bonds4

About 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid

1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid (PubChem CID 90040713) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
PubChem CID90040713
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1
InChIInChI=1S/C23H21ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)28-18-6-2-5-17(25)20(18)21(26-28)27-11-9-14(10-12-27)23(30)31/h1-6,13-14H,7-12H2,(H,30,31)
InChIKeyZACCNQCEKOLBBO-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid (CID 90040713) is 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1.
What is the InChIKey of 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The InChIKey is ZACCNQCEKOLBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)28-18-6-2-5-17(25)20(18)21(26-28)27-11-9-14(10-12-27)23(30)31/h1-6,13-14H,7-12H2,(H,30,31).
What are the key properties of 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90040713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).