(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

C17H21FN4O2 — CID 97470245

IUPAC(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)NCc2cccc(F)c2)cn1
InChIInChI=1S/C17H21FN4O2/c1-21-11-13(10-20-21)8-15-16(23)5-6-22(15)17(24)19-9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,23H,5-6,8-9H2,1H3,(H,19,24)/t15-,16+/m0/s1
InChIKeyZPAFZCRMLWNBML-JKSUJKDBSA-N
MW332.38 g/mol
LogP1.45
Rot. Bonds4

About (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 97470245) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID97470245
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)NCc2cccc(F)c2)cn1
InChIInChI=1S/C17H21FN4O2/c1-21-11-13(10-20-21)8-15-16(23)5-6-22(15)17(24)19-9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,23H,5-6,8-9H2,1H3,(H,19,24)/t15-,16+/m0/s1
InChIKeyZPAFZCRMLWNBML-JKSUJKDBSA-N
XLogP1.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(hydroxymethyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 84595210
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97384238
[(2R)-1-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 141643474
(3S*,4S*)-3-hydroxy-4-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-N-(2-methylphenyl)-1-pyrrolidinecarboxamide
CID 25460541
(2R)-2-(hydroxymethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 71867507
1-[Cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 71869901
1-[4-(3-Fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 71874158
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 75390243
1-Benzyl-5-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 75471481
2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 97391998
2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 97392003
(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97411821

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 97470245) is (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)NCc2cccc(F)c2)cn1.
What is the InChIKey of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is ZPAFZCRMLWNBML-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-21-11-13(10-20-21)8-15-16(23)5-6-22(15)17(24)19-9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,23H,5-6,8-9H2,1H3,(H,19,24)/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).