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-methylpyrazole-5-carboxamide

C20H29BrN6O3 — CID 162396437

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-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H29BrN6O3/c1-5-27-17(16(21)12(4)26-27)20(30)25-15(8-11(2)3)19(29)24-14(10-22)9-13-6-7-23-18(13)28/h11,13-15H,5-9H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/t13-,14-,15-/m0/s1
InChIKeyUJNIZUGKDDYPEP-KKUMJFAQSA-N
MW481.40 g/mol
LogP1.65
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-methylpyrazole-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-methylpyrazole-5-carboxamide (PubChem CID 162396437) has the molecular formula C20H29BrN6O3 and a molecular weight of 481.40 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-methylpyrazole-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-methylpyrazole-5-carboxamide
PubChem CID162396437
Molecular FormulaC20H29BrN6O3
Molecular Weight481.40 g/mol
Exact Mass480.15
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-methylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H29BrN6O3/c1-5-27-17(16(21)12(4)26-27)20(30)25-15(8-11(2)3)19(29)24-14(10-22)9-13-6-7-23-18(13)28/h11,13-15H,5-9H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/t13-,14-,15-/m0/s1
InChIKeyUJNIZUGKDDYPEP-KKUMJFAQSA-N
XLogP1.65
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.65
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-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

WO2021250648, Example 11
CID 162396380
WO2021250648, Example 35
CID 162396402
WO2021250648, Example 73
CID 162396438
4-bromo-N-tert-butyl-1,3-dimethylpyrazole-5-carboxamide
CID 15766811
4-bromo-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 19577803
4-bromo-1,5-dimethyl-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 19578021
N-[rel-(3R,4S)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide hydrochloride
CID 72892559
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-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
4-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268346
4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481010

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-methylpyrazole-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-methylpyrazole-5-carboxamide (CID 162396437) 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-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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide is CCn1nc(C)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-methylpyrazole-5-carboxamide?
The InChIKey is UJNIZUGKDDYPEP-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H29BrN6O3/c1-5-27-17(16(21)12(4)26-27)20(30)25-15(8-11(2)3)19(29)24-14(10-22)9-13-6-7-23-18(13)28/h11,13-15H,5-9H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/t13-,14-,15-/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-methylpyrazole-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-methylpyrazole-5-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 1.65, 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-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162396437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).