3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide

C18H19BrClN3O3 — CID 143938921

IUPAC3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H19BrClN3O3/c19-10-4-5-13(12(20)8-10)22-15-9-21-7-6-11(15)18(26)23-14-2-1-3-16(24)17(14)25/h4-9,14,16-17,22,24-25H,1-3H2,(H,23,26)/t14-,16?,17?/m0/s1
InChIKeyGLSRTFITDAGJKD-OOHWJJMZSA-N
MW440.73 g/mol
LogP3.25
Rot. Bonds4

About 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide

3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide (PubChem CID 143938921) has the molecular formula C18H19BrClN3O3 and a molecular weight of 440.73 g/mol. Its IUPAC name is 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide
PubChem CID143938921
Molecular FormulaC18H19BrClN3O3
Molecular Weight440.73 g/mol
Exact Mass439.03
IUPAC Name3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H19BrClN3O3/c19-10-4-5-13(12(20)8-10)22-15-9-21-7-6-11(15)18(26)23-14-2-1-3-16(24)17(14)25/h4-9,14,16-17,22,24-25H,1-3H2,(H,23,26)/t14-,16?,17?/m0/s1
InChIKeyGLSRTFITDAGJKD-OOHWJJMZSA-N
XLogP3.25
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-2-chloroanilino)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-4-carboxamide
CID 118486060
3-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxycyclohexyl)pyridine-4-carboxamide
CID 67081470
1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one
CID 91574228
N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 44819281
3-(ethylamino)-N-(2-hydroxycycloheptyl)pyridine-4-carboxamide
CID 105071069
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]pyridine-4-carboxamide
CID 110125810
3-(4-bromo-2-methylanilino)pyridine-4-carbohydrazide
CID 67250791
3-(methylamino)-N-(2-propan-2-ylcyclohexyl)pyridine-4-carboxamide
CID 105070917
3-chloro-N-(2-ethylcyclohexyl)pyridine-4-carboxamide
CID 66482743
3-fluoro-N-(2-hydroxycyclohexyl)pyridine-4-carboxamide
CID 64950714
N-(2-aminocycloheptyl)-3-chloropyridine-4-carboxamide
CID 66483792
N-[2-(aminomethyl)cyclohexyl]-4-bromo-2-chlorobenzamide;hydrochloride
CID 119612232

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide?
The IUPAC name of 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide (CID 143938921) is 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide is O=C(N[C@H]1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide?
The InChIKey is GLSRTFITDAGJKD-OOHWJJMZSA-N. The full InChI is InChI=1S/C18H19BrClN3O3/c19-10-4-5-13(12(20)8-10)22-15-9-21-7-6-11(15)18(26)23-14-2-1-3-16(24)17(14)25/h4-9,14,16-17,22,24-25H,1-3H2,(H,23,26)/t14-,16?,17?/m0/s1.
What are the key properties of 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide?
3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide has a molecular weight of 440.73 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 143938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).