N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C23H23FN6O4S — CID 139509930

IUPACN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1
InChIInChI=1S/C23H23FN6O4S/c1-2-34-20-13-25-12-18(27-20)14-3-6-16(17(24)11-14)21(31)29-23(8-9-23)19-7-10-26-22(28-19)30-35(32,33)15-4-5-15/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3,(H,29,31)(H,26,28,30)
InChIKeyUDDCXANHFNKXHQ-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.79
Rot. Bonds9

About N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 139509930) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID139509930
Molecular FormulaC23H23FN6O4S
Molecular Weight498.54 g/mol
Exact Mass498.15
IUPAC NameN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1
InChIInChI=1S/C23H23FN6O4S/c1-2-34-20-13-25-12-18(27-20)14-3-6-16(17(24)11-14)21(31)29-23(8-9-23)19-7-10-26-22(28-19)30-35(32,33)15-4-5-15/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3,(H,29,31)(H,26,28,30)
InChIKeyUDDCXANHFNKXHQ-UHFFFAOYSA-N
XLogP2.79
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 139509930) is N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is CCOc1cncc(-c2ccc(C(=O)NC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1.
What is the InChIKey of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is UDDCXANHFNKXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c1-2-34-20-13-25-12-18(27-20)14-3-6-16(17(24)11-14)21(31)29-23(8-9-23)19-7-10-26-22(28-19)30-35(32,33)15-4-5-15/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3,(H,29,31)(H,26,28,30).
What are the key properties of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 498.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 139509930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).