2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C25H30F4N6O4S — CID 170950168

IUPAC2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccnc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CC[C@]2(C(F)F)C[C@@H]2C1
InChIInChI=1S/C25H30F4N6O4S/c26-22(27)24-4-8-35(15-16(24)14-24)19-13-17(33-40(38,39)12-11-36)1-2-18(19)21(37)31-20-3-7-30-23(32-20)34-9-5-25(28,29)6-10-34/h1-3,7,13,16,22,33,36H,4-6,8-12,14-15H2,(H,30,31,32,37)/t16-,24+/m1/s1
InChIKeyTXJGJAIASWMMOD-GYCJOSAFSA-N
MW586.61 g/mol
LogP3.18
Rot. Bonds9

About 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170950168) has the molecular formula C25H30F4N6O4S and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID170950168
Molecular FormulaC25H30F4N6O4S
Molecular Weight586.61 g/mol
Exact Mass586.20
IUPAC Name2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccnc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CC[C@]2(C(F)F)C[C@@H]2C1
InChIInChI=1S/C25H30F4N6O4S/c26-22(27)24-4-8-35(15-16(24)14-24)19-13-17(33-40(38,39)12-11-36)1-2-18(19)21(37)31-20-3-7-30-23(32-20)34-9-5-25(28,29)6-10-34/h1-3,7,13,16,22,33,36H,4-6,8-12,14-15H2,(H,30,31,32,37)/t16-,24+/m1/s1
InChIKeyTXJGJAIASWMMOD-GYCJOSAFSA-N
XLogP3.18
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170950168) is 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccnc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CC[C@]2(C(F)F)C[C@@H]2C1.
What is the InChIKey of 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is TXJGJAIASWMMOD-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H30F4N6O4S/c26-22(27)24-4-8-35(15-16(24)14-24)19-13-17(33-40(38,39)12-11-36)1-2-18(19)21(37)31-20-3-7-30-23(32-20)34-9-5-25(28,29)6-10-34/h1-3,7,13,16,22,33,36H,4-6,8-12,14-15H2,(H,30,31,32,37)/t16-,24+/m1/s1.
What are the key properties of 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 586.61 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170950168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).