1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide

C23H23F2N5O3 — CID 52505717

IUPAC1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)n1
InChIInChI=1S/C23H23F2N5O3/c1-13(2)20(28-22(32)19-16(24)5-4-6-17(19)25)23(33)27-14-7-9-15(10-8-14)30-12-11-18(29-30)21(31)26-3/h4-13,20H,1-3H3,(H,26,31)(H,27,33)(H,28,32)/t20-/m1/s1
InChIKeyIHOPEOCQNHCEOT-HXUWFJFHSA-N
MW455.47 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide

1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 52505717) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide
PubChem CID52505717
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)n1
InChIInChI=1S/C23H23F2N5O3/c1-13(2)20(28-22(32)19-16(24)5-4-6-17(19)25)23(33)27-14-7-9-15(10-8-14)30-12-11-18(29-30)21(31)26-3/h4-13,20H,1-3H3,(H,26,31)(H,27,33)(H,28,32)/t20-/m1/s1
InChIKeyIHOPEOCQNHCEOT-HXUWFJFHSA-N
XLogP2.90
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537925
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
2,6-difluoro-N-[3-methyl-1-oxo-1-[2-(4-pyrazol-1-ylphenyl)ethylamino]butan-2-yl]benzamide
CID 85487474
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
2,6-difluoro-N-[(2S)-3-methyl-1-[4-[(2-morpholin-4-ylacetyl)amino]anilino]-1-oxobutan-2-yl]benzamide
CID 30779690
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
2,6-difluoro-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 46525186
1-[2-(1-aminoethyl)-3-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64780581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide (CID 52505717) is 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)n1.
What is the InChIKey of 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is IHOPEOCQNHCEOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-13(2)20(28-22(32)19-16(24)5-4-6-17(19)25)23(33)27-14-7-9-15(10-8-14)30-12-11-18(29-30)21(31)26-3/h4-13,20H,1-3H3,(H,26,31)(H,27,33)(H,28,32)/t20-/m1/s1.
What are the key properties of 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide?
1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 52505717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).