5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C38H35F6N9O2 — CID 4186582

IUPAC5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCN(C(=O)c5cc6nc(-c7ccc(C)c(C)c7)cc(C(F)(F)F)n6n5)CC4)cc3n2)cc1C
InChIInChI=1S/C38H35F6N9O2/c1-21-5-7-25(15-23(21)3)27-17-31(37(39,40)41)52-33(46-27)19-29(48-52)35(54)45-9-10-50-11-13-51(14-12-50)36(55)30-20-34-47-28(26-8-6-22(2)24(4)16-26)18-32(38(42,43)44)53(34)49-30/h5-8,15-20H,9-14H2,1-4H3,(H,45,54)
InChIKeyMBKIEAYJGPKDRB-UHFFFAOYSA-N
MW763.75 g/mol
LogP6.57
Rot. Bonds7

About 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4186582) has the molecular formula C38H35F6N9O2 and a molecular weight of 763.75 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4186582
Molecular FormulaC38H35F6N9O2
Molecular Weight763.75 g/mol
Exact Mass763.28
IUPAC Name5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCN(C(=O)c5cc6nc(-c7ccc(C)c(C)c7)cc(C(F)(F)F)n6n5)CC4)cc3n2)cc1C
InChIInChI=1S/C38H35F6N9O2/c1-21-5-7-25(15-23(21)3)27-17-31(37(39,40)41)52-33(46-27)19-29(48-52)35(54)45-9-10-50-11-13-51(14-12-50)36(55)30-20-34-47-28(26-8-6-22(2)24(4)16-26)18-32(38(42,43)44)53(34)49-30/h5-8,15-20H,9-14H2,1-4H3,(H,45,54)
InChIKeyMBKIEAYJGPKDRB-UHFFFAOYSA-N
XLogP6.57
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.75
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4186582) is 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCN(C(=O)c5cc6nc(-c7ccc(C)c(C)c7)cc(C(F)(F)F)n6n5)CC4)cc3n2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MBKIEAYJGPKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F6N9O2/c1-21-5-7-25(15-23(21)3)27-17-31(37(39,40)41)52-33(46-27)19-29(48-52)35(54)45-9-10-50-11-13-51(14-12-50)36(55)30-20-34-47-28(26-8-6-22(2)24(4)16-26)18-32(38(42,43)44)53(34)49-30/h5-8,15-20H,9-14H2,1-4H3,(H,45,54).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 763.75 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[2-[4-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4186582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).