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

C27H32F7N5O4 — CID 166471014

IUPACcyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESC1CC1CC1CC1.CCn1nccc1C(=O)NCC(=O)Nc1cc(OC(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc1F
InChIInChI=1S/C20H20F7N5O4.C7H12/c1-3-32-14(4-5-30-32)18(35)28-8-16(33)31-13-7-15(36-20(25,26)27)11(6-12(13)21)10(2)17(34)29-9-19(22,23)24;1-2-6(1)5-7-3-4-7/h4-7,10H,3,8-9H2,1-2H3,(H,28,35)(H,29,34)(H,31,33);6-7H,1-5H2
InChIKeyZAKSORHHIKZVDW-UHFFFAOYSA-N
MW623.57 g/mol
LogP5.29
Rot. Bonds11

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

cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 166471014) has the molecular formula C27H32F7N5O4 and a molecular weight of 623.57 g/mol. Its IUPAC name is cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Namecyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID166471014
Molecular FormulaC27H32F7N5O4
Molecular Weight623.57 g/mol
Exact Mass623.23
IUPAC Namecyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESC1CC1CC1CC1.CCn1nccc1C(=O)NCC(=O)Nc1cc(OC(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc1F
InChIInChI=1S/C20H20F7N5O4.C7H12/c1-3-32-14(4-5-30-32)18(35)28-8-16(33)31-13-7-15(36-20(25,26)27)11(6-12(13)21)10(2)17(34)29-9-19(22,23)24;1-2-6(1)5-7-3-4-7/h4-7,10H,3,8-9H2,1-2H3,(H,28,35)(H,29,34)(H,31,33);6-7H,1-5H2
InChIKeyZAKSORHHIKZVDW-UHFFFAOYSA-N
XLogP5.29
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide (CID 166471014) is cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide is C1CC1CC1CC1.CCn1nccc1C(=O)NCC(=O)Nc1cc(OC(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc1F.
What is the InChIKey of cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is ZAKSORHHIKZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7N5O4.C7H12/c1-3-32-14(4-5-30-32)18(35)28-8-16(33)31-13-7-15(36-20(25,26)27)11(6-12(13)21)10(2)17(34)29-9-19(22,23)24;1-2-6(1)5-7-3-4-7/h4-7,10H,3,8-9H2,1-2H3,(H,28,35)(H,29,34)(H,31,33);6-7H,1-5H2.
What are the key properties of cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethylcyclopropane;2-ethyl-N-[2-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166471014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).