N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide

C18H28F3N5O2 — CID 171915823

IUPACN-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide
SMILESCc1n[nH]c(C)c1CNC(=O)C[C@H]1CC[C@@H](CNC(=O)CCC(F)(F)F)N1C
InChIInChI=1S/C18H28F3N5O2/c1-11-15(12(2)25-24-11)10-23-17(28)8-13-4-5-14(26(13)3)9-22-16(27)6-7-18(19,20)21/h13-14H,4-10H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)/t13-,14+/m1/s1
InChIKeyGKQLPQNHJHWDER-KGLIPLIRSA-N
MW403.45 g/mol
LogP1.95
Rot. Bonds8

About N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide

N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide (PubChem CID 171915823) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide
PubChem CID171915823
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC NameN-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide
SMILESCc1n[nH]c(C)c1CNC(=O)C[C@H]1CC[C@@H](CNC(=O)CCC(F)(F)F)N1C
InChIInChI=1S/C18H28F3N5O2/c1-11-15(12(2)25-24-11)10-23-17(28)8-13-4-5-14(26(13)3)9-22-16(27)6-7-18(19,20)21/h13-14H,4-10H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)/t13-,14+/m1/s1
InChIKeyGKQLPQNHJHWDER-KGLIPLIRSA-N
XLogP1.95
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide with MolForge

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Related Compounds

N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56707907
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 70718457
N-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 84595015
3-(rel-(3R,4S)-3-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid dihydrochloride
CID 72868580
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
CID 91908906
(3R*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72838660
(3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72937669
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 77092657
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 86808592
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99949285
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
CID 124753671
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 132383817

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide (CID 171915823) is N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide is Cc1n[nH]c(C)c1CNC(=O)C[C@H]1CC[C@@H](CNC(=O)CCC(F)(F)F)N1C.
What is the InChIKey of N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide?
The InChIKey is GKQLPQNHJHWDER-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-11-15(12(2)25-24-11)10-23-17(28)8-13-4-5-14(26(13)3)9-22-16(27)6-7-18(19,20)21/h13-14H,4-10H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)/t13-,14+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide?
N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide has a molecular weight of 403.45 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 171915823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).