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

C20H26BrF3N6O3 — CID 167065173

IUPAC4-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
SMILESCCn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H26BrF3N6O3/c1-4-30-15(14(21)16(29-30)20(22,23)24)19(33)28-13(7-10(2)3)18(32)27-12(9-25)8-11-5-6-26-17(11)31/h10-13H,4-8H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t11-,12-,13-/m0/s1
InChIKeyGUUSCZAJGJHEIM-AVGNSLFASA-N
MW535.37 g/mol
LogP2.36
Rot. Bonds9

About 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

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 (PubChem CID 167065173) has the molecular formula C20H26BrF3N6O3 and a molecular weight of 535.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167065173
Molecular FormulaC20H26BrF3N6O3
Molecular Weight535.37 g/mol
Exact Mass534.12
IUPAC Name4-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
SMILESCCn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H26BrF3N6O3/c1-4-30-15(14(21)16(29-30)20(22,23)24)19(33)28-13(7-10(2)3)18(32)27-12(9-25)8-11-5-6-26-17(11)31/h10-13H,4-8H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t11-,12-,13-/m0/s1
InChIKeyGUUSCZAJGJHEIM-AVGNSLFASA-N
XLogP2.36
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.37
LogP ≤ 52.36
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]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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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-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4768998
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]-5,5,5-trifluoro-1-oxo-4,4-bis(trifluoromethyl)pentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
CID 167278824
4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772396
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020509
4-bromo-N-cyclopentyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268139
4-bromo-N-hexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268155
4-bromo-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268159

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]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H](CC(C)C)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]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GUUSCZAJGJHEIM-AVGNSLFASA-N. The full InChI is InChI=1S/C20H26BrF3N6O3/c1-4-30-15(14(21)16(29-30)20(22,23)24)19(33)28-13(7-10(2)3)18(32)27-12(9-25)8-11-5-6-26-17(11)31/h10-13H,4-8H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t11-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 535.37 g/mol, XLogP of 2.36, 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]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167065173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).