4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide

C17H20F2N6O3S — CID 146525927

IUPAC4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C17H20F2N6O3S/c1-11-22-10-13(15(23-11)25-7-2-4-17(18,19)5-8-25)16(26)24-12-3-6-21-14(9-12)29(20,27)28/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,27,28)(H,21,24,26)
InChIKeyDRPCMQGIPYAMMC-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.71
Rot. Bonds4

About 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide

4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide (PubChem CID 146525927) has the molecular formula C17H20F2N6O3S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
PubChem CID146525927
Molecular FormulaC17H20F2N6O3S
Molecular Weight426.45 g/mol
Exact Mass426.13
IUPAC Name4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C17H20F2N6O3S/c1-11-22-10-13(15(23-11)25-7-2-4-17(18,19)5-8-25)16(26)24-12-3-6-21-14(9-12)29(20,27)28/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,27,28)(H,21,24,26)
InChIKeyDRPCMQGIPYAMMC-UHFFFAOYSA-N
XLogP1.71
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide (CID 146525927) is 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide is Cc1ncc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1.
What is the InChIKey of 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The InChIKey is DRPCMQGIPYAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O3S/c1-11-22-10-13(15(23-11)25-7-2-4-17(18,19)5-8-25)16(26)24-12-3-6-21-14(9-12)29(20,27)28/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,27,28)(H,21,24,26).
What are the key properties of 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 146525927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).