cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H34F7N5O3 — CID 166470601

IUPACcyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESC1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1C(F)(F)F
InChIInChI=1S/C21H22F7N5O3.C7H12/c1-10(2)33-16(4-5-31-33)19(36)29-8-17(34)32-15-7-13(21(26,27)28)12(6-14(15)22)11(3)18(35)30-9-20(23,24)25;1-2-6(1)5-7-3-4-7/h4-7,10-11H,8-9H2,1-3H3,(H,29,36)(H,30,35)(H,32,34);6-7H,1-5H2
InChIKeyBKXBXDGETWGLEB-UHFFFAOYSA-N
MW621.60 g/mol
LogP5.97
Rot. Bonds10

About cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470601) has the molecular formula C28H34F7N5O3 and a molecular weight of 621.60 g/mol. Its IUPAC name is cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Namecyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470601
Molecular FormulaC28H34F7N5O3
Molecular Weight621.60 g/mol
Exact Mass621.25
IUPAC Namecyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESC1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1C(F)(F)F
InChIInChI=1S/C21H22F7N5O3.C7H12/c1-10(2)33-16(4-5-31-33)19(36)29-8-17(34)32-15-7-13(21(26,27)28)12(6-14(15)22)11(3)18(35)30-9-20(23,24)25;1-2-6(1)5-7-3-4-7/h4-7,10-11H,8-9H2,1-3H3,(H,29,36)(H,30,35)(H,32,34);6-7H,1-5H2
InChIKeyBKXBXDGETWGLEB-UHFFFAOYSA-N
XLogP5.97
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470601) is cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is C1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1C(F)(F)F.
What is the InChIKey of cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is BKXBXDGETWGLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F7N5O3.C7H12/c1-10(2)33-16(4-5-31-33)19(36)29-8-17(34)32-15-7-13(21(26,27)28)12(6-14(15)22)11(3)18(35)30-9-20(23,24)25;1-2-6(1)5-7-3-4-7/h4-7,10-11H,8-9H2,1-3H3,(H,29,36)(H,30,35)(H,32,34);6-7H,1-5H2.
What are the key properties of cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 621.60 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethylcyclopropane;N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).