2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

C18H23F2N3O4S — CID 174201237

IUPAC2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC1(F)F
InChIInChI=1S/C18H23F2N3O4S/c1-11(7-9-28(2,25)26)22-16(24)13-10-21-15(12-5-6-12)23-17(13)27-14-4-3-8-18(14,19)20/h7,9-12,14H,3-6,8H2,1-2H3,(H,22,24)/b9-7+/t11?,14-/m1/s1
InChIKeyXNFVUTKYPNLYNC-FCBXDVKFSA-N
MW415.46 g/mol
LogP2.60
Rot. Bonds7

About 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 174201237) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID174201237
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC Name2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC1(F)F
InChIInChI=1S/C18H23F2N3O4S/c1-11(7-9-28(2,25)26)22-16(24)13-10-21-15(12-5-6-12)23-17(13)27-14-4-3-8-18(14,19)20/h7,9-12,14H,3-6,8H2,1-2H3,(H,22,24)/b9-7+/t11?,14-/m1/s1
InChIKeyXNFVUTKYPNLYNC-FCBXDVKFSA-N
XLogP2.60
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 174201237) is 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC1(F)F.
What is the InChIKey of 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is XNFVUTKYPNLYNC-FCBXDVKFSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c1-11(7-9-28(2,25)26)22-16(24)13-10-21-15(12-5-6-12)23-17(13)27-14-4-3-8-18(14,19)20/h7,9-12,14H,3-6,8H2,1-2H3,(H,22,24)/b9-7+/t11?,14-/m1/s1.
What are the key properties of 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174201237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).