7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine

C37H36F6N12O4S2 — CID 167642589

IUPAC7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine
SMILESCS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1)C(F)(F)F.CS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc4nc[nH]c34)cn2)nc1)C(F)(F)F
InChIInChI=1S/C19H17F3N6O2S.C18H19F3N6O2S/c1-31(29,30)7-5-15(19(20,21)22)12-2-3-16(24-8-12)28-10-13(9-27-28)14-4-6-23-18-17(14)25-11-26-18;1-30(28,29)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(23)16(13)22/h2-4,6,8-11,15H,5,7H2,1H3,(H,23,25,26);2-4,6,8-10,14H,5,7,22H2,1H3,(H2,23,24)
InChIKeyPJLDPZYUOBEPNG-UHFFFAOYSA-N
MW890.90 g/mol
LogP5.86
Rot. Bonds12

About 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine

7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine (PubChem CID 167642589) has the molecular formula C37H36F6N12O4S2 and a molecular weight of 890.90 g/mol. Its IUPAC name is 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine.

Molecular Properties

Compound Name7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine
PubChem CID167642589
Molecular FormulaC37H36F6N12O4S2
Molecular Weight890.90 g/mol
Exact Mass890.23
IUPAC Name7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine
SMILESCS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1)C(F)(F)F.CS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc4nc[nH]c34)cn2)nc1)C(F)(F)F
InChIInChI=1S/C19H17F3N6O2S.C18H19F3N6O2S/c1-31(29,30)7-5-15(19(20,21)22)12-2-3-16(24-8-12)28-10-13(9-27-28)14-4-6-23-18-17(14)25-11-26-18;1-30(28,29)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(23)16(13)22/h2-4,6,8-11,15H,5,7H2,1H3,(H,23,25,26);2-4,6,8-10,14H,5,7,22H2,1H3,(H2,23,24)
InChIKeyPJLDPZYUOBEPNG-UHFFFAOYSA-N
XLogP5.86
TPSA236.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine with MolForge

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Related Compounds

N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
N-[6-(2,2-dioxo-2lambda6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 77107360
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177364
N-[(3S,5S)-1-(2-methylpropylsulfonyl)-5-(trifluoromethyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811116
2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455452
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455515
2-(difluoromethyl)-7-N-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylphenyl]-5-N-[6-(trifluoromethyl)pyridin-2-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455604
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456126
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456478
7-N-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylphenyl]-2-methyl-5-N-[6-(trifluoromethyl)pyridin-2-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456521
US10544143, Example 582
CID 138687140
6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(4-(methylsulfonyl)piperazin-1-yl)-1H-imidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 44571363

Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine?
The IUPAC name of 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine (CID 167642589) is 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine.
What is the SMILES notation for 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine?
The canonical SMILES for 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine is CS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1)C(F)(F)F.CS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc4nc[nH]c34)cn2)nc1)C(F)(F)F.
What is the InChIKey of 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine?
The InChIKey is PJLDPZYUOBEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S.C18H19F3N6O2S/c1-31(29,30)7-5-15(19(20,21)22)12-2-3-16(24-8-12)28-10-13(9-27-28)14-4-6-23-18-17(14)25-11-26-18;1-30(28,29)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(23)16(13)22/h2-4,6,8-11,15H,5,7H2,1H3,(H,23,25,26);2-4,6,8-10,14H,5,7,22H2,1H3,(H2,23,24).
What are the key properties of 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine?
7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine has a molecular weight of 890.90 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine;4-[1-[5-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridine-2,3-diamine is sourced from PubChem (CID 167642589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).