4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide

C20H19F3N4O2 — CID 169212389

IUPAC4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
SMILESO=C(CN(CC1CC1(F)F)C(=O)c1ccc(C2CC2)cc1)Nc1ncc(F)cn1
InChIInChI=1S/C20H19F3N4O2/c21-16-8-24-19(25-9-16)26-17(28)11-27(10-15-7-20(15,22)23)18(29)14-5-3-13(4-6-14)12-1-2-12/h3-6,8-9,12,15H,1-2,7,10-11H2,(H,24,25,26,28)
InChIKeyVIHOWBIGSANHCA-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.23
Rot. Bonds7

About 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide

4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide (PubChem CID 169212389) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
PubChem CID169212389
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide
SMILESO=C(CN(CC1CC1(F)F)C(=O)c1ccc(C2CC2)cc1)Nc1ncc(F)cn1
InChIInChI=1S/C20H19F3N4O2/c21-16-8-24-19(25-9-16)26-17(28)11-27(10-15-7-20(15,22)23)18(29)14-5-3-13(4-6-14)12-1-2-12/h3-6,8-9,12,15H,1-2,7,10-11H2,(H,24,25,26,28)
InChIKeyVIHOWBIGSANHCA-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide (CID 169212389) is 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide is O=C(CN(CC1CC1(F)F)C(=O)c1ccc(C2CC2)cc1)Nc1ncc(F)cn1.
What is the InChIKey of 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
The InChIKey is VIHOWBIGSANHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-16-8-24-19(25-9-16)26-17(28)11-27(10-15-7-20(15,22)23)18(29)14-5-3-13(4-6-14)12-1-2-12/h3-6,8-9,12,15H,1-2,7,10-11H2,(H,24,25,26,28).
What are the key properties of 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide?
4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide has a molecular weight of 404.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(2,2-difluorocyclopropyl)methyl]-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 169212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).