[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).