N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide

C21H20F4N6O2 — CID 177028427

IUPACN-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2cnn(C3CC3)c2)c1N1CC(Oc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F4N6O2/c1-29-20(18(8-26-29)19(32)28-14-7-27-31(9-14)15-2-3-15)30-10-17(11-30)33-16-5-12(21(23,24)25)4-13(22)6-16/h4-9,15,17H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyCJWIHKRWAQKZIA-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.63
Rot. Bonds6

About N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide

N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 177028427) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide
PubChem CID177028427
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC NameN-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2cnn(C3CC3)c2)c1N1CC(Oc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F4N6O2/c1-29-20(18(8-26-29)19(32)28-14-7-27-31(9-14)15-2-3-15)30-10-17(11-30)33-16-5-12(21(23,24)25)4-13(22)6-16/h4-9,15,17H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyCJWIHKRWAQKZIA-UHFFFAOYSA-N
XLogP3.63
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide (CID 177028427) is N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2cnn(C3CC3)c2)c1N1CC(Oc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CJWIHKRWAQKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-29-20(18(8-26-29)19(32)28-14-7-27-31(9-14)15-2-3-15)30-10-17(11-30)33-16-5-12(21(23,24)25)4-13(22)6-16/h4-9,15,17H,2-3,10-11H2,1H3,(H,28,32).
What are the key properties of N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide?
N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 177028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).