N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide

C18H12F5N5O — CID 51353376

IUPACN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1c(F)cccc1F
InChIInChI=1S/C18H12F5N5O/c19-11-2-1-3-12(20)15(11)16(29)26-10-7-24-17(25-8-10)28-13(9-4-5-9)6-14(27-28)18(21,22)23/h1-3,6-9H,4-5H2,(H,26,29)
InChIKeyOLBVHWVLKVATBM-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.09
Rot. Bonds4

About N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide

N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide (PubChem CID 51353376) has the molecular formula C18H12F5N5O and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide
PubChem CID51353376
Molecular FormulaC18H12F5N5O
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1c(F)cccc1F
InChIInChI=1S/C18H12F5N5O/c19-11-2-1-3-12(20)15(11)16(29)26-10-7-24-17(25-8-10)28-13(9-4-5-9)6-14(27-28)18(21,22)23/h1-3,6-9H,4-5H2,(H,26,29)
InChIKeyOLBVHWVLKVATBM-UHFFFAOYSA-N
XLogP4.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide (CID 51353376) is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide is O=C(Nc1cnc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1c(F)cccc1F.
What is the InChIKey of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide?
The InChIKey is OLBVHWVLKVATBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N5O/c19-11-2-1-3-12(20)15(11)16(29)26-10-7-24-17(25-8-10)28-13(9-4-5-9)6-14(27-28)18(21,22)23/h1-3,6-9H,4-5H2,(H,26,29).
What are the key properties of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide?
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide has a molecular weight of 409.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 51353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).