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

C35H41F3N6O4 — CID 58630090

IUPAC4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-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)N2CCCCC2CN2CCCCC2)c1
InChIInChI=1S/C35H41F3N6O4/c1-40(2)32(45)23-10-12-24(13-11-23)43-20-16-27-30(34(43)47)44(39-31(27)35(36,37)38)29-15-14-26(48-3)21-28(29)33(46)42-19-8-5-9-25(42)22-41-17-6-4-7-18-41/h10-15,21,25H,4-9,16-20,22H2,1-3H3
InChIKeyDOEZBZZILLSPAL-UHFFFAOYSA-N
MW666.75 g/mol
LogP5.28
Rot. Bonds7

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

4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (PubChem CID 58630090) has the molecular formula C35H41F3N6O4 and a molecular weight of 666.75 g/mol. Its IUPAC name is 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-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-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
PubChem CID58630090
Molecular FormulaC35H41F3N6O4
Molecular Weight666.75 g/mol
Exact Mass666.31
IUPAC Name4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-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)N2CCCCC2CN2CCCCC2)c1
InChIInChI=1S/C35H41F3N6O4/c1-40(2)32(45)23-10-12-24(13-11-23)43-20-16-27-30(34(43)47)44(39-31(27)35(36,37)38)29-15-14-26(48-3)21-28(29)33(46)42-19-8-5-9-25(42)22-41-17-6-4-7-18-41/h10-15,21,25H,4-9,16-20,22H2,1-3H3
InChIKeyDOEZBZZILLSPAL-UHFFFAOYSA-N
XLogP5.28
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-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-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (CID 58630090) is 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-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-[2-(piperidin-1-ylmethyl)piperidine-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-[2-(piperidin-1-ylmethyl)piperidine-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)N2CCCCC2CN2CCCCC2)c1.
What is the InChIKey of 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is DOEZBZZILLSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O4/c1-40(2)32(45)23-10-12-24(13-11-23)43-20-16-27-30(34(43)47)44(39-31(27)35(36,37)38)29-15-14-26(48-3)21-28(29)33(46)42-19-8-5-9-25(42)22-41-17-6-4-7-18-41/h10-15,21,25H,4-9,16-20,22H2,1-3H3.
What are the key properties of 4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
4-[1-[4-methoxy-2-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 666.75 g/mol, XLogP of 5.28, 7 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-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58630090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).