3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid

C17H16ClFN4O5 — CID 172702368

IUPAC3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid
SMILESCc1ccnc(C(C)C)c1Nc1nc(Cl)c(F)cc1C(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN4O5/c1-7(2)11-12(8(3)4-5-20-11)21-16-9(6-10(19)15(18)22-16)14(24)13(17(25)26)23(27)28/h4-7,13H,1-3H3,(H,21,22)(H,25,26)
InChIKeyDDBIPIDOEFQIJV-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.36
Rot. Bonds7

About 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid

3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid (PubChem CID 172702368) has the molecular formula C17H16ClFN4O5 and a molecular weight of 410.79 g/mol. Its IUPAC name is 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid
PubChem CID172702368
Molecular FormulaC17H16ClFN4O5
Molecular Weight410.79 g/mol
Exact Mass410.08
IUPAC Name3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid
SMILESCc1ccnc(C(C)C)c1Nc1nc(Cl)c(F)cc1C(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN4O5/c1-7(2)11-12(8(3)4-5-20-11)21-16-9(6-10(19)15(18)22-16)14(24)13(17(25)26)23(27)28/h4-7,13H,1-3H3,(H,21,22)(H,25,26)
InChIKeyDDBIPIDOEFQIJV-UHFFFAOYSA-N
XLogP3.36
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide
CID 135379062
methyl 5-chloro-6-methyl-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 167616925
methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[[4-methyl-2-(2-propan-2-ylphenyl)-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 175844267
(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
2,6-dichloro-5-fluoro-N-[(2-propan-2-yl-4-propyl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide
CID 159916760
2,6-dichloro-N-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-5-fluoropyridine-3-carboxamide
CID 146612498
2,6-dichloro-5-fluoro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-2H-pyridine-3-carboxylic acid
CID 175748623
2,6-dichloro-5-fluoro-N-[(4-methyl-2-phosphanyl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide
CID 154989331
N-[(2-benzyl-4-methyl-3-pyridinyl)carbamoyl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
CID 163370920
N-(2-chloro-4-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 65489283
N-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]carbamoyl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
CID 156678411
6-chloro-5-fluoro-2-[formyl-(4-phosphanyl-2-propan-2-yl-3-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 170125435

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid?
The IUPAC name of 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid (CID 172702368) is 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid?
The canonical SMILES for 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid is Cc1ccnc(C(C)C)c1Nc1nc(Cl)c(F)cc1C(=O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid?
The InChIKey is DDBIPIDOEFQIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O5/c1-7(2)11-12(8(3)4-5-20-11)21-16-9(6-10(19)15(18)22-16)14(24)13(17(25)26)23(27)28/h4-7,13H,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid?
3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid has a molecular weight of 410.79 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid is sourced from PubChem (CID 172702368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).