(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

C17H23F2N3O3S — CID 126825382

IUPAC(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN1C(=O)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)11-13-4-3-8-22(13)17(23)20-12-7-9-21(10-12)16-14(18)5-2-6-15(16)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,20,23)/t12?,13-/m1/s1
InChIKeyMCEMYRRABNKGCL-ZGTCLIOFSA-N
MW387.45 g/mol
LogP1.76
Rot. Bonds4

About (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (PubChem CID 126825382) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
PubChem CID126825382
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN1C(=O)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)11-13-4-3-8-22(13)17(23)20-12-7-9-21(10-12)16-14(18)5-2-6-15(16)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,20,23)/t12?,13-/m1/s1
InChIKeyMCEMYRRABNKGCL-ZGTCLIOFSA-N
XLogP1.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 97055401
(2R)-2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]propanamide;dihydrochloride
CID 119899434
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
2-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111428348
1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 100643274
3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea
CID 166234224
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97076609
4-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-methoxybutanamide
CID 120597461
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928
3-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide
CID 119899423

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (CID 126825382) is (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is CS(=O)(=O)C[C@H]1CCCN1C(=O)NC1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is MCEMYRRABNKGCL-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c1-26(24,25)11-13-4-3-8-22(13)17(23)20-12-7-9-21(10-12)16-14(18)5-2-6-15(16)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,20,23)/t12?,13-/m1/s1.
What are the key properties of (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 126825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).