N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide

C24H22F5N5O2 — CID 126538999

IUPACN-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide
SMILESCc1cc(-c2ccc(C(F)(F)C(=O)NC3CC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C24H22F5N5O2/c1-13-10-20(34(2)33-13)18-9-6-14(23(25,26)21(35)30-16-7-8-16)12-19(18)32-22(36)31-17-5-3-4-15(11-17)24(27,28)29/h3-6,9-12,16H,7-8H2,1-2H3,(H,30,35)(H2,31,32,36)
InChIKeyZZFMGXMOHSQMPP-UHFFFAOYSA-N
MW507.46 g/mol
LogP5.43
Rot. Bonds6

About N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide

N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide (PubChem CID 126538999) has the molecular formula C24H22F5N5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide
PubChem CID126538999
Molecular FormulaC24H22F5N5O2
Molecular Weight507.46 g/mol
Exact Mass507.17
IUPAC NameN-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide
SMILESCc1cc(-c2ccc(C(F)(F)C(=O)NC3CC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C24H22F5N5O2/c1-13-10-20(34(2)33-13)18-9-6-14(23(25,26)21(35)30-16-7-8-16)12-19(18)32-22(36)31-17-5-3-4-15(11-17)24(27,28)29/h3-6,9-12,16H,7-8H2,1-2H3,(H,30,35)(H2,31,32,36)
InChIKeyZZFMGXMOHSQMPP-UHFFFAOYSA-N
XLogP5.43
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide?
The IUPAC name of N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide (CID 126538999) is N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide?
The canonical SMILES for N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide is Cc1cc(-c2ccc(C(F)(F)C(=O)NC3CC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide?
The InChIKey is ZZFMGXMOHSQMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O2/c1-13-10-20(34(2)33-13)18-9-6-14(23(25,26)21(35)30-16-7-8-16)12-19(18)32-22(36)31-17-5-3-4-15(11-17)24(27,28)29/h3-6,9-12,16H,7-8H2,1-2H3,(H,30,35)(H2,31,32,36).
What are the key properties of N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide?
N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide has a molecular weight of 507.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(2,5-dimethylpyrazol-3-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 126538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).