N-[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]cyclohexyl]-1,1-dioxothian-4-amine

C29H38N6O2S — CID 138686696

IUPACN-[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]cyclohexyl]-1,1-dioxothian-4-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-17(2)26-27(23-15-35-29(30-16-31-35)19(4)18(23)3)34-25-10-9-24(33-28(25)26)20-5-7-21(8-6-20)32-22-11-13-38(36,37)14-12-22/h9-10,15-17,20-22,32,34H,5-8,11-14H2,1-4H3
InChIKeyGENIBPUHSKEPDL-UHFFFAOYSA-N
MW534.73 g/mol
LogP5.21
Rot. Bonds5

About N-[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]cyclohexyl]-1,1-dioxothian-4-amine

N-[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]cyclohexyl]-1,1-dioxothian-4-amine (PubChem CID 138686696) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[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]cyclohexyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[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]cyclohexyl]-1,1-dioxothian-4-amine
PubChem CID138686696
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC NameN-[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]cyclohexyl]-1,1-dioxothian-4-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-17(2)26-27(23-15-35-29(30-16-31-35)19(4)18(23)3)34-25-10-9-24(33-28(25)26)20-5-7-21(8-6-20)32-22-11-13-38(36,37)14-12-22/h9-10,15-17,20-22,32,34H,5-8,11-14H2,1-4H3
InChIKeyGENIBPUHSKEPDL-UHFFFAOYSA-N
XLogP5.21
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[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]cyclohexyl]-1,1-dioxothian-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]cyclohexyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[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]cyclohexyl]-1,1-dioxothian-4-amine (CID 138686696) is N-[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]cyclohexyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[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]cyclohexyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[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]cyclohexyl]-1,1-dioxothian-4-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of N-[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]cyclohexyl]-1,1-dioxothian-4-amine?
The InChIKey is GENIBPUHSKEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-17(2)26-27(23-15-35-29(30-16-31-35)19(4)18(23)3)34-25-10-9-24(33-28(25)26)20-5-7-21(8-6-20)32-22-11-13-38(36,37)14-12-22/h9-10,15-17,20-22,32,34H,5-8,11-14H2,1-4H3.
What are the key properties of N-[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]cyclohexyl]-1,1-dioxothian-4-amine?
N-[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]cyclohexyl]-1,1-dioxothian-4-amine has a molecular weight of 534.73 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]cyclohexyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 138686696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).