N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide

C17H26F2N4O2 — CID 167906338

IUPACN-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cn[nH]c1C(=O)NCC[C@H]1CCN(C(=O)C(F)(F)CC(C)C)C1
InChIInChI=1S/C17H26F2N4O2/c1-11(2)8-17(18,19)16(25)23-7-5-13(10-23)4-6-20-15(24)14-12(3)9-21-22-14/h9,11,13H,4-8,10H2,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyWVILNVOUYVETAD-ZDUSSCGKSA-N
MW356.42 g/mol
LogP2.37
Rot. Bonds7

About N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide

N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 167906338) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID167906338
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC NameN-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide
SMILESCc1cn[nH]c1C(=O)NCC[C@H]1CCN(C(=O)C(F)(F)CC(C)C)C1
InChIInChI=1S/C17H26F2N4O2/c1-11(2)8-17(18,19)16(25)23-7-5-13(10-23)4-6-20-15(24)14-12(3)9-21-22-14/h9,11,13H,4-8,10H2,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyWVILNVOUYVETAD-ZDUSSCGKSA-N
XLogP2.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 97588991
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126828473
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127045827
N,4-dimethyl-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 164642054
5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide
CID 155152098
N-piperidin-4-yl-4-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 175781529
5-(Cyclohexylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;dihydrate
CID 168305572
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-pyrazole-4-carboxamide
CID 62866358
[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 71980852
[(3S)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 97588990
(4-methyl-1H-pyrazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 126798384
N-ethyl-N-(2-ethylbutyl)-4-fluoro-1H-pyrazole-5-carboxamide
CID 126839095

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide (CID 167906338) is N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide is Cc1cn[nH]c1C(=O)NCC[C@H]1CCN(C(=O)C(F)(F)CC(C)C)C1.
What is the InChIKey of N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is WVILNVOUYVETAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c1-11(2)8-17(18,19)16(25)23-7-5-13(10-23)4-6-20-15(24)14-12(3)9-21-22-14/h9,11,13H,4-8,10H2,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1.
What are the key properties of N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide?
N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 167906338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).