6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

C21H23BrFN3O2 — CID 59843503

IUPAC6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(Br)cc2F)cc1C1CC1
InChIInChI=1S/C21H23BrFN3O2/c22-15-3-4-19(18(23)9-15)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27)
InChIKeySWKTUNZVRCYUBL-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.76
Rot. Bonds6

About 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 59843503) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
PubChem CID59843503
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(Br)cc2F)cc1C1CC1
InChIInChI=1S/C21H23BrFN3O2/c22-15-3-4-19(18(23)9-15)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27)
InChIKeySWKTUNZVRCYUBL-UHFFFAOYSA-N
XLogP4.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 59843529
6-(4-chloro-2-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11187954
6-(2-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 59843539
6-(3-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11164693
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
6-(3-chloroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11233590
4-cyclopentyl-N-(3-ethyl-4-fluorophenyl)-5-[1-(oxepan-4-ylmethylamino)ethenyl]pyridin-2-amine
CID 143086604
N-(cyclopentylmethyl)-4-cyclopropyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 11750036
6-(4-fluoro-3-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731720
4-cyclopropyl-6-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide;ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 143086586
6-[2-methyl-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731811
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (CID 59843503) is 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Br)cc2F)cc1C1CC1.
What is the InChIKey of 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is SWKTUNZVRCYUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c22-15-3-4-19(18(23)9-15)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27).
What are the key properties of 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59843503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).