2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C34H36F6N12 — CID 163849465

IUPAC2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C(C)(C)C#N)c3)c12.CNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C4CCN(C)CC4)c3)c12
InChIInChI=1S/C18H21F3N6.C16H15F3N6/c1-22-16-14(18(19,20)21)9-24-17-15(16)13(8-23-17)11-7-25-27(10-11)12-3-5-26(2)6-4-12;1-15(2,8-20)25-7-9(4-24-25)10-5-22-14-12(10)13(21-3)11(6-23-14)16(17,18)19/h7-10,12H,3-6H2,1-2H3,(H2,22,23,24);4-7H,1-3H3,(H2,21,22,23)
InChIKeyOTBUEQJJWNIARZ-UHFFFAOYSA-N
MW726.73 g/mol
LogP7.50
Rot. Bonds6

About 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 163849465) has the molecular formula C34H36F6N12 and a molecular weight of 726.73 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID163849465
Molecular FormulaC34H36F6N12
Molecular Weight726.73 g/mol
Exact Mass726.31
IUPAC Name2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C(C)(C)C#N)c3)c12.CNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C4CCN(C)CC4)c3)c12
InChIInChI=1S/C18H21F3N6.C16H15F3N6/c1-22-16-14(18(19,20)21)9-24-17-15(16)13(8-23-17)11-7-25-27(10-11)12-3-5-26(2)6-4-12;1-15(2,8-20)25-7-9(4-24-25)10-5-22-14-12(10)13(21-3)11(6-23-14)16(17,18)19/h7-10,12H,3-6H2,1-2H3,(H2,22,23,24);4-7H,1-3H3,(H2,21,22,23)
InChIKeyOTBUEQJJWNIARZ-UHFFFAOYSA-N
XLogP7.50
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.73
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

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CID 170063141
N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine
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CID 170835984
3-[2,6-dimethyl-4-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-6-oxa-3-azabicyclo[3.1.1]heptane
CID 170062378
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CID 167220359
3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
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2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
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CID 72706837

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 163849465) is 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C(C)(C)C#N)c3)c12.CNc1c(C(F)(F)F)cnc2[nH]cc(-c3cnn(C4CCN(C)CC4)c3)c12.
What is the InChIKey of 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is OTBUEQJJWNIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6.C16H15F3N6/c1-22-16-14(18(19,20)21)9-24-17-15(16)13(8-23-17)11-7-25-27(10-11)12-3-5-26(2)6-4-12;1-15(2,8-20)25-7-9(4-24-25)10-5-22-14-12(10)13(21-3)11(6-23-14)16(17,18)19/h7-10,12H,3-6H2,1-2H3,(H2,22,23,24);4-7H,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 726.73 g/mol, XLogP of 7.50, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-(methylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;N-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 163849465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).