(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

C18H22F2N4O2 — CID 91157958

IUPAC(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCN1CC(F)(F)C[C@@H]1C(=O)NCCOc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C18H22F2N4O2/c1-23-12-18(19,20)9-16(23)17(25)21-6-7-26-15-5-3-4-13(8-15)14-10-22-24(2)11-14/h3-5,8,10-11,16H,6-7,9,12H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeySSHOMQHBSMDGFJ-MRXNPFEDSA-N
MW364.40 g/mol
LogP1.92
Rot. Bonds6

About (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 91157958) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
PubChem CID91157958
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCN1CC(F)(F)C[C@@H]1C(=O)NCCOc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C18H22F2N4O2/c1-23-12-18(19,20)9-16(23)17(25)21-6-7-26-15-5-3-4-13(8-15)14-10-22-24(2)11-14/h3-5,8,10-11,16H,6-7,9,12H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeySSHOMQHBSMDGFJ-MRXNPFEDSA-N
XLogP1.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
CID 91386336
(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 91237486
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 90740732
2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 90926280
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91251709
2-(4-methylpiperidin-1-yl)-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91532617
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-3-pyrrolidin-1-ylpropanamide
CID 173096263
2-amino-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyridin-2-ylpropanamide
CID 173044803
1-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-yl]pyrrolidine-2-carboxamide
CID 173052460
N-methyl-2-[3-(1-methylpyrazol-4-yl)phenoxy]acetamide
CID 91246967
1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one
CID 91386780
N-[2-(3-methoxyphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55792234

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 91157958) is (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is CN1CC(F)(F)C[C@@H]1C(=O)NCCOc1cccc(-c2cnn(C)c2)c1.
What is the InChIKey of (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SSHOMQHBSMDGFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-23-12-18(19,20)9-16(23)17(25)21-6-7-26-15-5-3-4-13(8-15)14-10-22-24(2)11-14/h3-5,8,10-11,16H,6-7,9,12H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91157958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).