(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C15H14BrClFN5O2 — CID 154617973

IUPAC(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C15H14BrClFN5O2/c1-22-6-7(12-11(16)13(17)23(2)21-12)10(15(22)25)14(24)20-9-5-3-4-8(18)19-9/h3-5,7,10H,6H2,1-2H3,(H,19,20,24)/t7-,10-/m0/s1
InChIKeyADYFXGXSGCCKQD-XVKPBYJWSA-N
MW430.67 g/mol
LogP2.18
Rot. Bonds3

About (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617973) has the molecular formula C15H14BrClFN5O2 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617973
Molecular FormulaC15H14BrClFN5O2
Molecular Weight430.67 g/mol
Exact Mass429.00
IUPAC Name(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C15H14BrClFN5O2/c1-22-6-7(12-11(16)13(17)23(2)21-12)10(15(22)25)14(24)20-9-5-3-4-8(18)19-9/h3-5,7,10H,6H2,1-2H3,(H,19,20,24)/t7-,10-/m0/s1
InChIKeyADYFXGXSGCCKQD-XVKPBYJWSA-N
XLogP2.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412332
(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055222
(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412683
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617860
(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155259832
(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methoxy-2-oxopyrrolidine-3-carboxamide
CID 134412696
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617884
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024469
(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412517
(3S,4S)-N-(3-chloro-2-pyridinyl)-4-(3,5-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412013

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617973) is (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2nn(C)c(Cl)c2Br)[C@@H](C(=O)Nc2cccc(F)n2)C1=O.
What is the InChIKey of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ADYFXGXSGCCKQD-XVKPBYJWSA-N. The full InChI is InChI=1S/C15H14BrClFN5O2/c1-22-6-7(12-11(16)13(17)23(2)21-12)10(15(22)25)14(24)20-9-5-3-4-8(18)19-9/h3-5,7,10H,6H2,1-2H3,(H,19,20,24)/t7-,10-/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 430.67 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).