N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide

C19H19F4N5O3 — CID 167158080

IUPACN-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide
SMILESCOC1=NCC(n2nc(NC=O)cc2-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)=CN1
InChIInChI=1S/C19H19F4N5O3/c1-18(2,19(21,22)23)31-14-5-11(4-12(20)6-14)15-7-16(26-10-29)27-28(15)13-8-24-17(30-3)25-9-13/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27,29)
InChIKeyXZFOJQVHHVCEEN-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.38
Rot. Bonds6

About N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide

N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide (PubChem CID 167158080) has the molecular formula C19H19F4N5O3 and a molecular weight of 441.39 g/mol. Its IUPAC name is N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide.

Molecular Properties

Compound NameN-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide
PubChem CID167158080
Molecular FormulaC19H19F4N5O3
Molecular Weight441.39 g/mol
Exact Mass441.14
IUPAC NameN-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide
SMILESCOC1=NCC(n2nc(NC=O)cc2-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)=CN1
InChIInChI=1S/C19H19F4N5O3/c1-18(2,19(21,22)23)31-14-5-11(4-12(20)6-14)15-7-16(26-10-29)27-28(15)13-8-24-17(30-3)25-9-13/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27,29)
InChIKeyXZFOJQVHHVCEEN-UHFFFAOYSA-N
XLogP3.38
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pyrazol-3-yl]formamide
CID 167158085
(3R,4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-pyrazin-2-ylpyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 146226309
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 58277289
(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 170051050
(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 170052516
(4R)-N-[1-(5-chloro-3-pyridinyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 146226260
4-chloro-2-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 172571043
dimethyl 3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 163981176
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
N-[2-(3,5-difluorophenoxy)-2-methylpropyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120973002

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide?
The IUPAC name of N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide (CID 167158080) is N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide.
What is the SMILES notation for N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide?
The canonical SMILES for N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide is COC1=NCC(n2nc(NC=O)cc2-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)=CN1.
What is the InChIKey of N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide?
The InChIKey is XZFOJQVHHVCEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N5O3/c1-18(2,19(21,22)23)31-14-5-11(4-12(20)6-14)15-7-16(26-10-29)27-28(15)13-8-24-17(30-3)25-9-13/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27,29).
What are the key properties of N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide?
N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide has a molecular weight of 441.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-1-(2-methoxy-1,4-dihydropyrimidin-5-yl)pyrazol-3-yl]formamide is sourced from PubChem (CID 167158080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).