6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

C23H27ClFN3O2 — CID 11154688

IUPAC6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)c(Cl)c2)cc1C1CCCC1
InChIInChI=1S/C23H27ClFN3O2/c24-20-11-17(5-6-21(20)25)28-22-12-18(16-3-1-2-4-16)19(14-26-22)23(29)27-13-15-7-9-30-10-8-15/h5-6,11-12,14-16H,1-4,7-10,13H2,(H,26,28)(H,27,29)
InChIKeyHXPLFKFIEGWUFA-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.43
Rot. Bonds6

About 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 11154688) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
PubChem CID11154688
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)c(Cl)c2)cc1C1CCCC1
InChIInChI=1S/C23H27ClFN3O2/c24-20-11-17(5-6-21(20)25)28-22-12-18(16-3-1-2-4-16)19(14-26-22)23(29)27-13-15-7-9-30-10-8-15/h5-6,11-12,14-16H,1-4,7-10,13H2,(H,26,28)(H,27,29)
InChIKeyHXPLFKFIEGWUFA-UHFFFAOYSA-N
XLogP5.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (CID 11154688) is 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)c(Cl)c2)cc1C1CCCC1.
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is HXPLFKFIEGWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c24-20-11-17(5-6-21(20)25)28-22-12-18(16-3-1-2-4-16)19(14-26-22)23(29)27-13-15-7-9-30-10-8-15/h5-6,11-12,14-16H,1-4,7-10,13H2,(H,26,28)(H,27,29).
What are the key properties of 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 431.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-4-cyclopentyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).