ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane

C27H34F3N5O3S — CID 144897884

IUPACethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
SMILESCC.CCC.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)C3)cc1
InChIInChI=1S/C22H20F3N5O3S.C3H8.C2H6/c1-2-34(32,33)17-5-3-14(4-6-17)10-28-20(31)15-9-16-12-30(13-18(16)27-11-15)21-26-8-7-19(29-21)22(23,24)25;1-3-2;1-2/h3-9,11H,2,10,12-13H2,1H3,(H,28,31);3H2,1-2H3;1-2H3
InChIKeyTVDAJVXUMDZUOE-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.58
Rot. Bonds6

About ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane

ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane (PubChem CID 144897884) has the molecular formula C27H34F3N5O3S and a molecular weight of 565.66 g/mol. Its IUPAC name is ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane.

Molecular Properties

Compound Nameethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
PubChem CID144897884
Molecular FormulaC27H34F3N5O3S
Molecular Weight565.66 g/mol
Exact Mass565.23
IUPAC Nameethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
SMILESCC.CCC.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)C3)cc1
InChIInChI=1S/C22H20F3N5O3S.C3H8.C2H6/c1-2-34(32,33)17-5-3-14(4-6-17)10-28-20(31)15-9-16-12-30(13-18(16)27-11-15)21-26-8-7-19(29-21)22(23,24)25;1-3-2;1-2/h3-9,11H,2,10,12-13H2,1H3,(H,28,31);3H2,1-2H3;1-2H3
InChIKeyTVDAJVXUMDZUOE-UHFFFAOYSA-N
XLogP5.58
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane with MolForge

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Related Compounds

Vtp-43742
CID 118282339
Gne-617
CID 68277611
Vimirogant
CID 91826726
N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66609481
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
N-(4-(phenylsulfonyl)benzyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 66610605
N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 68277270
N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 68277518
2,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71765015
N-(4-(phenylsulfonyl)benzyl)imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71818455
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
CID 52943070
9-Methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
CID 52948145

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?
The IUPAC name of ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane (CID 144897884) is ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane.
What is the SMILES notation for ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?
The canonical SMILES for ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane is CC.CCC.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)C3)cc1.
What is the InChIKey of ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?
The InChIKey is TVDAJVXUMDZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S.C3H8.C2H6/c1-2-34(32,33)17-5-3-14(4-6-17)10-28-20(31)15-9-16-12-30(13-18(16)27-11-15)21-26-8-7-19(29-21)22(23,24)25;1-3-2;1-2/h3-9,11H,2,10,12-13H2,1H3,(H,28,31);3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?
ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane has a molecular weight of 565.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane is sourced from PubChem (CID 144897884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).