4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide

C21H22BrF9N6O3 — CID 167278824

IUPAC4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H22BrF9N6O3/c1-3-37-14(13(22)9(2)36-37)17(40)35-12(7-18(19(23,24)25,20(26,27)28)21(29,30)31)16(39)34-11(8-32)6-10-4-5-33-15(10)38/h10-12H,3-7H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)/t10-,11-,12-/m0/s1
InChIKeyINUZKZCUDDZRAF-SRVKXCTJSA-N
MW657.33 g/mol
LogP3.67
Rot. Bonds9

About 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide

4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide (PubChem CID 167278824) has the molecular formula C21H22BrF9N6O3 and a molecular weight of 657.33 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
PubChem CID167278824
Molecular FormulaC21H22BrF9N6O3
Molecular Weight657.33 g/mol
Exact Mass656.08
IUPAC Name4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H22BrF9N6O3/c1-3-37-14(13(22)9(2)36-37)17(40)35-12(7-18(19(23,24)25,20(26,27)28)21(29,30)31)16(39)34-11(8-32)6-10-4-5-33-15(10)38/h10-12H,3-7H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)/t10-,11-,12-/m0/s1
InChIKeyINUZKZCUDDZRAF-SRVKXCTJSA-N
XLogP3.67
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.33
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

WO2021250648, Example 11
CID 162396380
WO2021250648, Example 35
CID 162396402
WO2021250648, Example 72
CID 162396437
WO2021250648, Example 73
CID 162396438
4-bromo-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770714
4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167065173
4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772396
4-bromo-N-hexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268155
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268251
4-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268346
4-bromo-N-cyclopentyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide (CID 167278824) is 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide is CCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?
The InChIKey is INUZKZCUDDZRAF-SRVKXCTJSA-N. The full InChI is InChI=1S/C21H22BrF9N6O3/c1-3-37-14(13(22)9(2)36-37)17(40)35-12(7-18(19(23,24)25,20(26,27)28)21(29,30)31)16(39)34-11(8-32)6-10-4-5-33-15(10)38/h10-12H,3-7H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)/t10-,11-,12-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?
4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide has a molecular weight of 657.33 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 167278824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).