2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

C22H23FN6O2 — CID 110250732

IUPAC2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)n(-c2cc(C(=O)N3CCC(c4ncc(C(N)=O)c(C)n4)C3)ccc2F)n1
InChIInChI=1S/C22H23FN6O2/c1-12-8-13(2)29(27-12)19-9-15(4-5-18(19)23)22(31)28-7-6-16(11-28)21-25-10-17(20(24)30)14(3)26-21/h4-5,8-10,16H,6-7,11H2,1-3H3,(H2,24,30)
InChIKeyOQWGDFBDDWPYBV-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 110250732) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID110250732
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)n(-c2cc(C(=O)N3CCC(c4ncc(C(N)=O)c(C)n4)C3)ccc2F)n1
InChIInChI=1S/C22H23FN6O2/c1-12-8-13(2)29(27-12)19-9-15(4-5-18(19)23)22(31)28-7-6-16(11-28)21-25-10-17(20(24)30)14(3)26-21/h4-5,8-10,16H,6-7,11H2,1-3H3,(H2,24,30)
InChIKeyOQWGDFBDDWPYBV-UHFFFAOYSA-N
XLogP2.46
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110250730
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
(3,4-difluorophenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 124759582
(3,4-difluorophenyl)-[3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 119102318
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088672
(2,3-dimethyl-1H-indol-5-yl)-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 127244608
[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46971442
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124590558
2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110248981
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
2-[1-(2-methoxyacetyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110088774

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (CID 110250732) is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is Cc1cc(C)n(-c2cc(C(=O)N3CCC(c4ncc(C(N)=O)c(C)n4)C3)ccc2F)n1.
What is the InChIKey of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is OQWGDFBDDWPYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-12-8-13(2)29(27-12)19-9-15(4-5-18(19)23)22(31)28-7-6-16(11-28)21-25-10-17(20(24)30)14(3)26-21/h4-5,8-10,16H,6-7,11H2,1-3H3,(H2,24,30).
What are the key properties of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).