(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide

C24H26FN5O2 — CID 163269761

IUPAC(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCN(C(=O)c3ccc(-c4c(C)ncnc4C)[nH]3)[C@H]2C)ccc1F
InChIInChI=1S/C24H26FN5O2/c1-13-11-17(5-6-19(13)25)28-23(31)18-9-10-30(16(18)4)24(32)21-8-7-20(29-21)22-14(2)26-12-27-15(22)3/h5-8,11-12,16,18,29H,9-10H2,1-4H3,(H,28,31)/t16-,18-/m0/s1
InChIKeyUTBNWPJMOHTPHY-WMZOPIPTSA-N
MW435.50 g/mol
LogP4.03
Rot. Bonds4

About (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide

(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide (PubChem CID 163269761) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
PubChem CID163269761
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCN(C(=O)c3ccc(-c4c(C)ncnc4C)[nH]3)[C@H]2C)ccc1F
InChIInChI=1S/C24H26FN5O2/c1-13-11-17(5-6-19(13)25)28-23(31)18-9-10-30(16(18)4)24(32)21-8-7-20(29-21)22-14(2)26-12-27-15(22)3/h5-8,11-12,16,18,29H,9-10H2,1-4H3,(H,28,31)/t16-,18-/m0/s1
InChIKeyUTBNWPJMOHTPHY-WMZOPIPTSA-N
XLogP4.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
CID 163269630
(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269666
(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269811
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
(2S,4S)-N-(4-fluoro-3-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620325
ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
CID 155717844
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
1-tert-butyl-N-(4-fluoro-3-methylphenyl)-5-methylpyrrolidine-3-carboxamide
CID 118038486
(2S,3S)-N-(3,4-difluorophenyl)-2-methylpyrrolidine-3-carboxamide;hydrochloride
CID 163269820
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
CID 86301719

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide (CID 163269761) is (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCN(C(=O)c3ccc(-c4c(C)ncnc4C)[nH]3)[C@H]2C)ccc1F.
What is the InChIKey of (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide?
The InChIKey is UTBNWPJMOHTPHY-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-13-11-17(5-6-19(13)25)28-23(31)18-9-10-30(16(18)4)24(32)21-8-7-20(29-21)22-14(2)26-12-27-15(22)3/h5-8,11-12,16,18,29H,9-10H2,1-4H3,(H,28,31)/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide?
(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163269761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).