4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

C21H22FN7O3 — CID 167817393

IUPAC4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)N2CCC(C3CCCN3C(=O)c3cc4n[nH]nc4cc3F)C2)cc(=O)[nH]1
InChIInChI=1S/C21H22FN7O3/c1-11-23-17(9-19(30)24-11)21(32)28-6-4-12(10-28)18-3-2-5-29(18)20(31)13-7-15-16(8-14(13)22)26-27-25-15/h7-9,12,18H,2-6,10H2,1H3,(H,23,24,30)(H,25,26,27)
InChIKeyWYBNPCRWLVKCME-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.26
Rot. Bonds3

About 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 167817393) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID167817393
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)N2CCC(C3CCCN3C(=O)c3cc4n[nH]nc4cc3F)C2)cc(=O)[nH]1
InChIInChI=1S/C21H22FN7O3/c1-11-23-17(9-19(30)24-11)21(32)28-6-4-12(10-28)18-3-2-5-29(18)20(31)13-7-15-16(8-14(13)22)26-27-25-15/h7-9,12,18H,2-6,10H2,1H3,(H,23,24,30)(H,25,26,27)
InChIKeyWYBNPCRWLVKCME-UHFFFAOYSA-N
XLogP1.26
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 11703749
6-(2H-benzotriazole-5-carbonyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 155515927
N-{(3R,5S)-5-[(methylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-1H-1,2,3-benzotriazole-5-carboxamide
CID 72881124
N-(1-propan-2-ylpyrrolidin-3-yl)-2H-benzotriazole-5-carboxamide
CID 47441632
N-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-2-cyclopentylacetamide
CID 126777921
N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-2H-benzotriazole-5-carboxamide
CID 10196046
2H-benzotriazol-5-yl-[(2S,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]methanone
CID 68091714
N-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide
CID 117709056
(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 139458258
(7-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 139458564
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone
CID 141397776
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one
CID 144594838

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 167817393) is 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C(=O)N2CCC(C3CCCN3C(=O)c3cc4n[nH]nc4cc3F)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WYBNPCRWLVKCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-11-23-17(9-19(30)24-11)21(32)28-6-4-12(10-28)18-3-2-5-29(18)20(31)13-7-15-16(8-14(13)22)26-27-25-15/h7-9,12,18H,2-6,10H2,1H3,(H,23,24,30)(H,25,26,27).
What are the key properties of 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 439.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(6-fluoro-2H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 167817393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).