N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide

C23H25F3N6O3S — CID 158464866

IUPACN,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCc1cc(-c2cncc(CS(=O)(=O)N(C)C)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C
InChIInChI=1S/C23H25F3N6O3S/c1-14-6-18(16-7-15(8-27-9-16)12-36(34,35)30(4)5)29-20-19(14)21(33)32(22(20,2)3)17-10-28-31(11-17)13-23(24,25)26/h6-11H,12-13H2,1-5H3
InChIKeyMALDJZAJGMZZGY-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.50
Rot. Bonds6

About N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide

N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 158464866) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID158464866
Molecular FormulaC23H25F3N6O3S
Molecular Weight522.55 g/mol
Exact Mass522.17
IUPAC NameN,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCc1cc(-c2cncc(CS(=O)(=O)N(C)C)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C
InChIInChI=1S/C23H25F3N6O3S/c1-14-6-18(16-7-15(8-27-9-16)12-36(34,35)30(4)5)29-20-19(14)21(33)32(22(20,2)3)17-10-28-31(11-17)13-23(24,25)26/h6-11H,12-13H2,1-5H3
InChIKeyMALDJZAJGMZZGY-UHFFFAOYSA-N
XLogP3.50
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 162589372
(3S,4R)-3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 134423807
3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 123718641
(Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide
CID 171924539
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570873
2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 131995162
2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
CID 162618171
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-ethoxy-6-methoxy-3-pyridinyl)-7-(2-methoxyethoxy)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-N,N-dimethyl-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide;2-methoxy-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxylic acid;2-methyl-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxylic acid
CID 159855442
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
CID 137119279
2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5-ethoxy-6-methyl-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5-ethoxy-3-pyridinyl)-7-methoxy-4,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5-ethoxy-3-pyridinyl)-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-hydroxy-6-methyl-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 159948394
(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 131995265
7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
CID 88573839

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide (CID 158464866) is N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide is Cc1cc(-c2cncc(CS(=O)(=O)N(C)C)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C.
What is the InChIKey of N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is MALDJZAJGMZZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-14-6-18(16-7-15(8-27-9-16)12-36(34,35)30(4)5)29-20-19(14)21(33)32(22(20,2)3)17-10-28-31(11-17)13-23(24,25)26/h6-11H,12-13H2,1-5H3.
What are the key properties of N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide?
N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 522.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 158464866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).