5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H40F3N11O2 — CID 166354711

IUPAC5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC1CN(c2cccc(C(F)(F)F)c2)CCN1C(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2
InChIInChI=1S/C39H40F3N11O2/c1-4-7-30-21-49(29-9-5-8-27(19-29)39(40,41)42)16-17-51(30)38(55)35-33(47-52-15-6-10-34(35)52)23-50-22-32(46-48-50)26-11-13-28(14-12-26)45-37(54)31-20-43-53-25(3)18-24(2)44-36(31)53/h5,8-9,11-14,18-20,22,30H,4,6-7,10,15-17,21,23H2,1-3H3,(H,45,54)
InChIKeyNNSYETJBXZJZPJ-UHFFFAOYSA-N
MW751.82 g/mol
LogP6.20
Rot. Bonds9

About 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354711) has the molecular formula C39H40F3N11O2 and a molecular weight of 751.82 g/mol. Its IUPAC name is 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166354711
Molecular FormulaC39H40F3N11O2
Molecular Weight751.82 g/mol
Exact Mass751.33
IUPAC Name5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC1CN(c2cccc(C(F)(F)F)c2)CCN1C(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2
InChIInChI=1S/C39H40F3N11O2/c1-4-7-30-21-49(29-9-5-8-27(19-29)39(40,41)42)16-17-51(30)38(55)35-33(47-52-15-6-10-34(35)52)23-50-22-32(46-48-50)26-11-13-28(14-12-26)45-37(54)31-20-43-53-25(3)18-24(2)44-36(31)53/h5,8-9,11-14,18-20,22,30H,4,6-7,10,15-17,21,23H2,1-3H3,(H,45,54)
InChIKeyNNSYETJBXZJZPJ-UHFFFAOYSA-N
XLogP6.20
TPSA131.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.82
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354711) is 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCC1CN(c2cccc(C(F)(F)F)c2)CCN1C(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2.
What is the InChIKey of 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NNSYETJBXZJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N11O2/c1-4-7-30-21-49(29-9-5-8-27(19-29)39(40,41)42)16-17-51(30)38(55)35-33(47-52-15-6-10-34(35)52)23-50-22-32(46-48-50)26-11-13-28(14-12-26)45-37(54)31-20-43-53-25(3)18-24(2)44-36(31)53/h5,8-9,11-14,18-20,22,30H,4,6-7,10,15-17,21,23H2,1-3H3,(H,45,54).
What are the key properties of 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 751.82 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[4-[1-[[3-[2-propyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).