[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid

C24H30BrFN4O3 — CID 66824170

IUPAC[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCc1cc(Br)cc(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C24H30BrFN4O3/c1-14-9-15(25)11-18(10-14)28-21-20(12-16(26)13-27-21)22(31)29-17-5-7-19(8-6-17)30(23(32)33)24(2,3)4/h9-13,17,19H,5-8H2,1-4H3,(H,27,28)(H,29,31)(H,32,33)
InChIKeyBQRFFZCAQZLDCV-UHFFFAOYSA-N
MW521.43 g/mol
LogP5.85
Rot. Bonds5

About [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid

[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 66824170) has the molecular formula C24H30BrFN4O3 and a molecular weight of 521.43 g/mol. Its IUPAC name is [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID66824170
Molecular FormulaC24H30BrFN4O3
Molecular Weight521.43 g/mol
Exact Mass520.15
IUPAC Name[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCc1cc(Br)cc(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C24H30BrFN4O3/c1-14-9-15(25)11-18(10-14)28-21-20(12-16(26)13-27-21)22(31)29-17-5-7-19(8-6-17)30(23(32)33)24(2,3)4/h9-13,17,19H,5-8H2,1-4H3,(H,27,28)(H,29,31)(H,32,33)
InChIKeyBQRFFZCAQZLDCV-UHFFFAOYSA-N
XLogP5.85
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid with MolForge

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Related Compounds

tert-butyl-[4-[[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
CID 66824362
N-(4-aminocyclohexyl)-5-fluoro-2-(3-iodoanilino)pyridine-3-carboxamide
CID 70295598
2-(3-bromo-5-methylanilino)-N-cyclopropylacetamide
CID 104937840
N-cyclopropyl-5-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109179932
3-bromo-N-cyclopropyl-2-fluoro-5-methylbenzamide
CID 165436206
5-bromo-N-cyclobutyl-2-(propylamino)pyridine-3-carboxamide
CID 62414263
N-cyclopropyl-6-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109339315
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657
5-fluoro-N-(2-methylcyclopropyl)-2-(propylamino)pyridine-3-carboxamide
CID 114034997
N-[4-[[2-[3-[4-[[4-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 71013572
cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320904
5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide
CID 159874984

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 66824170) is [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid is Cc1cc(Br)cc(Nc2ncc(F)cc2C(=O)NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c1.
What is the InChIKey of [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is BQRFFZCAQZLDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN4O3/c1-14-9-15(25)11-18(10-14)28-21-20(12-16(26)13-27-21)22(31)29-17-5-7-19(8-6-17)30(23(32)33)24(2,3)4/h9-13,17,19H,5-8H2,1-4H3,(H,27,28)(H,29,31)(H,32,33).
What are the key properties of [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
[4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 521.43 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-bromo-5-methylanilino)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66824170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).