(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide

C17H22FN5O — CID 138016317

IUPAC(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cnc([C@@H]2CN(C(=O)NCCc3cccc(F)c3)C[C@H]2N)c1
InChIInChI=1S/C17H22FN5O/c1-22-10-16(21-11-22)14-8-23(9-15(14)19)17(24)20-6-5-12-3-2-4-13(18)7-12/h2-4,7,10-11,14-15H,5-6,8-9,19H2,1H3,(H,20,24)/t14-,15-/m1/s1
InChIKeyHVGISOPFIVYOMC-HUUCEWRRSA-N
MW331.40 g/mol
LogP1.24
Rot. Bonds4

About (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide

(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 138016317) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID138016317
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cnc([C@@H]2CN(C(=O)NCCc3cccc(F)c3)C[C@H]2N)c1
InChIInChI=1S/C17H22FN5O/c1-22-10-16(21-11-22)14-8-23(9-15(14)19)17(24)20-6-5-12-3-2-4-13(18)7-12/h2-4,7,10-11,14-15H,5-6,8-9,19H2,1H3,(H,20,24)/t14-,15-/m1/s1
InChIKeyHVGISOPFIVYOMC-HUUCEWRRSA-N
XLogP1.24
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 23647090
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
(3S)-N-[3-(3-fluorophenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124851079
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
N-[2-(3-fluorophenyl)ethyl]imidazole-1-carboxamide
CID 43566692
(1S,5R)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 95932918
(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203376
2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118786234
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 124726323
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61200985
4-amino-1-ethyl-N-[2-(3-fluorophenyl)ethyl]pyrazole-3-carboxamide
CID 65357986

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide (CID 138016317) is (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide is Cn1cnc([C@@H]2CN(C(=O)NCCc3cccc(F)c3)C[C@H]2N)c1.
What is the InChIKey of (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is HVGISOPFIVYOMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-22-10-16(21-11-22)14-8-23(9-15(14)19)17(24)20-6-5-12-3-2-4-13(18)7-12/h2-4,7,10-11,14-15H,5-6,8-9,19H2,1H3,(H,20,24)/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide?
(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138016317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).