(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C14H22F2N4O2 — CID 120930373

IUPAC(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOCCN(CC(F)F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H22F2N4O2/c1-19-8-10(5-18-19)11-6-17-7-12(11)14(21)20(3-4-22-2)9-13(15)16/h5,8,11-13,17H,3-4,6-7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyNOZANDRCCRUGSB-NEPJUHHUSA-N
MW316.35 g/mol
LogP0.46
Rot. Bonds7

About (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120930373) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120930373
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Name(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOCCN(CC(F)F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H22F2N4O2/c1-19-8-10(5-18-19)11-6-17-7-12(11)14(21)20(3-4-22-2)9-13(15)16/h5,8,11-13,17H,3-4,6-7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyNOZANDRCCRUGSB-NEPJUHHUSA-N
XLogP0.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120930373) is (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COCCN(CC(F)F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NOZANDRCCRUGSB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-19-8-10(5-18-19)11-6-17-7-12(11)14(21)20(3-4-22-2)9-13(15)16/h5,8,11-13,17H,3-4,6-7,9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 316.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120930373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).