N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide

C37H39F3N6O4 — CID 58630080

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C37H39F3N6O4/c1-5-44(27-17-19-43(23-27)22-24-9-7-6-8-10-24)35(48)30-21-28(50-4)15-16-31(30)46-32-29(33(41-46)37(38,39)40)18-20-45(36(32)49)26-13-11-25(12-14-26)34(47)42(2)3/h6-16,21,27H,5,17-20,22-23H2,1-4H3/t27-/m1/s1
InChIKeyOCZZAAFSSOUUCS-HHHXNRCGSA-N
MW688.75 g/mol
LogP5.54
Rot. Bonds9

About N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide (PubChem CID 58630080) has the molecular formula C37H39F3N6O4 and a molecular weight of 688.75 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide
PubChem CID58630080
Molecular FormulaC37H39F3N6O4
Molecular Weight688.75 g/mol
Exact Mass688.30
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C37H39F3N6O4/c1-5-44(27-17-19-43(23-27)22-24-9-7-6-8-10-24)35(48)30-21-28(50-4)15-16-31(30)46-32-29(33(41-46)37(38,39)40)18-20-45(36(32)49)26-13-11-25(12-14-26)34(47)42(2)3/h6-16,21,27H,5,17-20,22-23H2,1-4H3/t27-/m1/s1
InChIKeyOCZZAAFSSOUUCS-HHHXNRCGSA-N
XLogP5.54
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide (CID 58630080) is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide is CCN(C(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide?
The InChIKey is OCZZAAFSSOUUCS-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H39F3N6O4/c1-5-44(27-17-19-43(23-27)22-24-9-7-6-8-10-24)35(48)30-21-28(50-4)15-16-31(30)46-32-29(33(41-46)37(38,39)40)18-20-45(36(32)49)26-13-11-25(12-14-26)34(47)42(2)3/h6-16,21,27H,5,17-20,22-23H2,1-4H3/t27-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide has a molecular weight of 688.75 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-ethyl-5-methoxybenzamide is sourced from PubChem (CID 58630080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).