2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

C20H21F2N3O4S — CID 174208561

IUPAC2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C(F)(F)C2CC2)nc1Oc1ccccc1
InChIInChI=1S/C20H21F2N3O4S/c1-13(10-11-30(2,27)28)24-17(26)16-12-23-19(20(21,22)14-8-9-14)25-18(16)29-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3,(H,24,26)/b11-10+
InChIKeyWVRVCTULKAYJKO-ZHACJKMWSA-N
MW437.47 g/mol
LogP3.45
Rot. Bonds8

About 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 174208561) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID174208561
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC Name2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C(F)(F)C2CC2)nc1Oc1ccccc1
InChIInChI=1S/C20H21F2N3O4S/c1-13(10-11-30(2,27)28)24-17(26)16-12-23-19(20(21,22)14-8-9-14)25-18(16)29-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3,(H,24,26)/b11-10+
InChIKeyWVRVCTULKAYJKO-ZHACJKMWSA-N
XLogP3.45
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (CID 174208561) is 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C(F)(F)C2CC2)nc1Oc1ccccc1.
What is the InChIKey of 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is WVRVCTULKAYJKO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-13(10-11-30(2,27)28)24-17(26)16-12-23-19(20(21,22)14-8-9-14)25-18(16)29-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3,(H,24,26)/b11-10+.
What are the key properties of 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 174208561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).