4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

C33H37F3N6O4 — CID 58630095

IUPAC4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C33H37F3N6O4/c1-38(2)30(43)21-6-8-23(9-7-21)41-19-14-25-28(32(41)45)42(37-29(25)33(34,35)36)27-11-10-24(46-3)20-26(27)31(44)40-17-12-22(13-18-40)39-15-4-5-16-39/h6-11,20,22H,4-5,12-19H2,1-3H3
InChIKeyBQACRJAETNKJHF-UHFFFAOYSA-N
MW638.69 g/mol
LogP4.50
Rot. Bonds6

About 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (PubChem CID 58630095) has the molecular formula C33H37F3N6O4 and a molecular weight of 638.69 g/mol. Its IUPAC name is 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
PubChem CID58630095
Molecular FormulaC33H37F3N6O4
Molecular Weight638.69 g/mol
Exact Mass638.28
IUPAC Name4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C33H37F3N6O4/c1-38(2)30(43)21-6-8-23(9-7-21)41-19-14-25-28(32(41)45)42(37-29(25)33(34,35)36)27-11-10-24(46-3)20-26(27)31(44)40-17-12-22(13-18-40)39-15-4-5-16-39/h6-11,20,22H,4-5,12-19H2,1-3H3
InChIKeyBQACRJAETNKJHF-UHFFFAOYSA-N
XLogP4.50
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.69
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (CID 58630095) is 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is BQACRJAETNKJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O4/c1-38(2)30(43)21-6-8-23(9-7-21)41-19-14-25-28(32(41)45)42(37-29(25)33(34,35)36)27-11-10-24(46-3)20-26(27)31(44)40-17-12-22(13-18-40)39-15-4-5-16-39/h6-11,20,22H,4-5,12-19H2,1-3H3.
What are the key properties of 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 638.69 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58630095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).