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

C19H22F2N6O3S — CID 146525916

IUPAC2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cnc(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C19H22F2N6O3S/c20-19(21)5-1-8-27(9-6-19)17-14(11-24-16(26-17)12-2-3-12)18(28)25-13-4-7-23-15(10-13)31(22,29)30/h4,7,10-12H,1-3,5-6,8-9H2,(H2,22,29,30)(H,23,25,28)
InChIKeyGKRGQAMHSWSWMT-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.27
Rot. Bonds5

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

2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide (PubChem CID 146525916) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
PubChem CID146525916
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cnc(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C19H22F2N6O3S/c20-19(21)5-1-8-27(9-6-19)17-14(11-24-16(26-17)12-2-3-12)18(28)25-13-4-7-23-15(10-13)31(22,29)30/h4,7,10-12H,1-3,5-6,8-9H2,(H2,22,29,30)(H,23,25,28)
InChIKeyGKRGQAMHSWSWMT-UHFFFAOYSA-N
XLogP2.27
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide (CID 146525916) is 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cnc(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
The InChIKey is GKRGQAMHSWSWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c20-19(21)5-1-8-27(9-6-19)17-14(11-24-16(26-17)12-2-3-12)18(28)25-13-4-7-23-15(10-13)31(22,29)30/h4,7,10-12H,1-3,5-6,8-9H2,(H2,22,29,30)(H,23,25,28).
What are the key properties of 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide?
2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 146525916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).