2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide

C25H29FN6O2 — CID 146148566

IUPAC2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc(NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C25H29FN6O2/c1-30(2)24(33)17-32-12-11-23(29-32)28-25(34)27-22-16-31(14-18-7-4-3-5-8-18)15-21(22)19-9-6-10-20(26)13-19/h3-13,21-22H,14-17H2,1-2H3,(H2,27,28,29,34)/t21-,22+/m0/s1
InChIKeyBNSFQVZXJQTIGK-FCHUYYIVSA-N
MW464.55 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide

2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 146148566) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID146148566
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc(NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C25H29FN6O2/c1-30(2)24(33)17-32-12-11-23(29-32)28-25(34)27-22-16-31(14-18-7-4-3-5-8-18)15-21(22)19-9-6-10-20(26)13-19/h3-13,21-22H,14-17H2,1-2H3,(H2,27,28,29,34)/t21-,22+/m0/s1
InChIKeyBNSFQVZXJQTIGK-FCHUYYIVSA-N
XLogP2.90
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 136583997
2-[3-[(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 167807945
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
CID 151276390
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 71015519
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495227
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19407415
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide (CID 146148566) is 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1ccc(NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)n1.
What is the InChIKey of 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is BNSFQVZXJQTIGK-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-30(2)24(33)17-32-12-11-23(29-32)28-25(34)27-22-16-31(14-18-7-4-3-5-8-18)15-21(22)19-9-6-10-20(26)13-19/h3-13,21-22H,14-17H2,1-2H3,(H2,27,28,29,34)/t21-,22+/m0/s1.
What are the key properties of 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 464.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 146148566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).