4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine

C27H33F3N6O2S — CID 138686882

IUPAC4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCCS(=O)(=O)C(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H33F3N6O2S/c1-15(2)23-24(20-13-36-26(32-14-33-36)17(4)16(20)3)35-22-10-9-21(34-25(22)23)18-5-7-19(8-6-18)31-11-12-39(37,38)27(28,29)30/h9-10,13-15,18-19,31,35H,5-8,11-12H2,1-4H3
InChIKeyVDLNMXYKHVLEQF-UHFFFAOYSA-N
MW562.66 g/mol
LogP5.56
Rot. Bonds7

About 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine

4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine (PubChem CID 138686882) has the molecular formula C27H33F3N6O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine
PubChem CID138686882
Molecular FormulaC27H33F3N6O2S
Molecular Weight562.66 g/mol
Exact Mass562.23
IUPAC Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCCS(=O)(=O)C(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H33F3N6O2S/c1-15(2)23-24(20-13-36-26(32-14-33-36)17(4)16(20)3)35-22-10-9-21(34-25(22)23)18-5-7-19(8-6-18)31-11-12-39(37,38)27(28,29)30/h9-10,13-15,18-19,31,35H,5-8,11-12H2,1-4H3
InChIKeyVDLNMXYKHVLEQF-UHFFFAOYSA-N
XLogP5.56
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine (CID 138686882) is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NCCS(=O)(=O)C(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine?
The InChIKey is VDLNMXYKHVLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2S/c1-15(2)23-24(20-13-36-26(32-14-33-36)17(4)16(20)3)35-22-10-9-21(34-25(22)23)18-5-7-19(8-6-18)31-11-12-39(37,38)27(28,29)30/h9-10,13-15,18-19,31,35H,5-8,11-12H2,1-4H3.
What are the key properties of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine?
4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine has a molecular weight of 562.66 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[2-(trifluoromethylsulfonyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 138686882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).