2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid

C16H16Cl2FN3O3 — CID 175748623

IUPAC2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid
SMILESCc1ccnc(C(C)C)c1NC(=O)N1C(Cl)=C(F)C=C(C(=O)O)C1Cl
InChIInChI=1S/C16H16Cl2FN3O3/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)22-13(17)9(15(23)24)6-10(19)14(22)18/h4-7,13H,1-3H3,(H,21,25)(H,23,24)
InChIKeyCJQYNBOYMHVPQG-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.31
Rot. Bonds3

About 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid

2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid (PubChem CID 175748623) has the molecular formula C16H16Cl2FN3O3 and a molecular weight of 388.23 g/mol. Its IUPAC name is 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid
PubChem CID175748623
Molecular FormulaC16H16Cl2FN3O3
Molecular Weight388.23 g/mol
Exact Mass387.06
IUPAC Name2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid
SMILESCc1ccnc(C(C)C)c1NC(=O)N1C(Cl)=C(F)C=C(C(=O)O)C1Cl
InChIInChI=1S/C16H16Cl2FN3O3/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)22-13(17)9(15(23)24)6-10(19)14(22)18/h4-7,13H,1-3H3,(H,21,25)(H,23,24)
InChIKeyCJQYNBOYMHVPQG-UHFFFAOYSA-N
XLogP4.31
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide
CID 135379062
(2-chloro-4-methyl-3-pyridinyl)carbamic acid
CID 88545589
3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid
CID 172702368
methyl 5-chloro-6-methyl-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 167616925
3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid
CID 65490498
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
CID 155344902
N,N-dimethyl-2-[4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]imidazo[4,5-c]pyridin-1-yl]acetamide
CID 156521753
2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570056
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820358
2-chloro-N-[1-(4-fluorophenyl)ethyl]-4-methylpyridin-3-amine
CID 65482956
4-amino-N-(2-chloro-4-methyl-3-pyridinyl)-2-fluorobenzamide
CID 65490063

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid (CID 175748623) is 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid is Cc1ccnc(C(C)C)c1NC(=O)N1C(Cl)=C(F)C=C(C(=O)O)C1Cl.
What is the InChIKey of 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is CJQYNBOYMHVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O3/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)22-13(17)9(15(23)24)6-10(19)14(22)18/h4-7,13H,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid?
2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 388.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175748623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).