N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide

C21H21ClF2N6O3 — CID 59187233

IUPACN-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide
SMILESCN(CC(C)(O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(=O)c1nc(Cl)ccc1F
InChIInChI=1S/C21H21ClF2N6O3/c1-21(33,11-29(2)20(32)17-15(24)7-8-16(22)28-17)10-26-19(31)14-9-27-30(18(14)25)13-5-3-12(23)4-6-13/h3-9,33H,10-11,25H2,1-2H3,(H,26,31)
InChIKeySBKWUDJZDVAKCW-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.03
Rot. Bonds7

About N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide

N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 59187233) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide
PubChem CID59187233
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC NameN-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide
SMILESCN(CC(C)(O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(=O)c1nc(Cl)ccc1F
InChIInChI=1S/C21H21ClF2N6O3/c1-21(33,11-29(2)20(32)17-15(24)7-8-16(22)28-17)10-26-19(31)14-9-27-30(18(14)25)13-5-3-12(23)4-6-13/h3-9,33H,10-11,25H2,1-2H3,(H,26,31)
InChIKeySBKWUDJZDVAKCW-UHFFFAOYSA-N
XLogP2.03
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[(2S)-2-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809819
5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809711
5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377190
5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377191
5-amino-N-[2-[[ethyl-(2-fluoro-6-methylsulfonylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570143
5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809847
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 119627135
5-amino-N-[(2R)-2-[[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809879
N-(3-amino-2,2-dimethylpropyl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119653761
5-amino-N-[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 59786601
5-amino-N-[(2S)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 15605456
5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide (CID 59187233) is N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide is CN(CC(C)(O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(=O)c1nc(Cl)ccc1F.
What is the InChIKey of N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is SBKWUDJZDVAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O3/c1-21(33,11-29(2)20(32)17-15(24)7-8-16(22)28-17)10-26-19(31)14-9-27-30(18(14)25)13-5-3-12(23)4-6-13/h3-9,33H,10-11,25H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide?
N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 478.89 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59187233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).