N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide

C18H14F3N5O — CID 168965176

IUPACN-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(F)cc2)nc(-c2ccn(C(F)F)n2)n1
InChIInChI=1S/C18H14F3N5O/c1-2-16(27)22-10-13-9-15(11-3-5-12(19)6-4-11)24-17(23-13)14-7-8-26(25-14)18(20)21/h2-9,18H,1,10H2,(H,22,27)
InChIKeyRHDZEXDTNWXAAH-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.34
Rot. Bonds6

About N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide

N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide (PubChem CID 168965176) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
PubChem CID168965176
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC NameN-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(F)cc2)nc(-c2ccn(C(F)F)n2)n1
InChIInChI=1S/C18H14F3N5O/c1-2-16(27)22-10-13-9-15(11-3-5-12(19)6-4-11)24-17(23-13)14-7-8-26(25-14)18(20)21/h2-9,18H,1,10H2,(H,22,27)
InChIKeyRHDZEXDTNWXAAH-UHFFFAOYSA-N
XLogP3.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide (CID 168965176) is N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(F)cc2)nc(-c2ccn(C(F)F)n2)n1.
What is the InChIKey of N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
The InChIKey is RHDZEXDTNWXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-2-16(27)22-10-13-9-15(11-3-5-12(19)6-4-11)24-17(23-13)14-7-8-26(25-14)18(20)21/h2-9,18H,1,10H2,(H,22,27).
What are the key properties of N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide?
N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide has a molecular weight of 373.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(difluoromethyl)pyrazol-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168965176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).