5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

C18H21F2N3O2 — CID 129350963

IUPAC5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C18H21F2N3O2/c1-22(2)18(25)16-6-4-12(21-16)9-23-10-13(24)8-17(23)11-3-5-14(19)15(20)7-11/h3-7,13,17,21,24H,8-10H2,1-2H3/t13-,17-/m1/s1
InChIKeyJKVVDWSZWLNPDY-CXAGYDPISA-N
MW349.38 g/mol
LogP2.30
Rot. Bonds4

About 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 129350963) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID129350963
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C18H21F2N3O2/c1-22(2)18(25)16-6-4-12(21-16)9-23-10-13(24)8-17(23)11-3-5-14(19)15(20)7-11/h3-7,13,17,21,24H,8-10H2,1-2H3/t13-,17-/m1/s1
InChIKeyJKVVDWSZWLNPDY-CXAGYDPISA-N
XLogP2.30
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203
3-[[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129446978
3-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 129350554
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129345950
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 100672674
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (CID 129350963) is 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)[nH]1.
What is the InChIKey of 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is JKVVDWSZWLNPDY-CXAGYDPISA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-22(2)18(25)16-6-4-12(21-16)9-23-10-13(24)8-17(23)11-3-5-14(19)15(20)7-11/h3-7,13,17,21,24H,8-10H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 129350963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).