(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C18H18ClF3N4O2 — CID 154617884

IUPAC(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=O
InChIInChI=1S/C18H18ClF3N4O2/c1-18(21,22)15-10(20)5-4-6-11(15)23-16(27)14-9(8-25(2)17(14)28)12-7-13(19)24-26(12)3/h4-7,9,14H,8H2,1-3H3,(H,23,27)/t9-,14+/m1/s1
InChIKeyYZBGSIVWEIYBPE-OTYXRUKQSA-N
MW414.82 g/mol
LogP3.13
Rot. Bonds4

About (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617884) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617884
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=O
InChIInChI=1S/C18H18ClF3N4O2/c1-18(21,22)15-10(20)5-4-6-11(15)23-16(27)14-9(8-25(2)17(14)28)12-7-13(19)24-26(12)3/h4-7,9,14H,8H2,1-3H3,(H,23,27)/t9-,14+/m1/s1
InChIKeyYZBGSIVWEIYBPE-OTYXRUKQSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617884) is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=O.
What is the InChIKey of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is YZBGSIVWEIYBPE-OTYXRUKQSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-18(21,22)15-10(20)5-4-6-11(15)23-16(27)14-9(8-25(2)17(14)28)12-7-13(19)24-26(12)3/h4-7,9,14H,8H2,1-3H3,(H,23,27)/t9-,14+/m1/s1.
What are the key properties of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).