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-dioxothiolan-3-amine

C28H36N6O2S — CID 138686567

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-dioxothiolan-3-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-37(35,36)14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3
InChIKeyGYEMKEADSPMZIN-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.82
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-dioxothiolan-3-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-dioxothiolan-3-amine (PubChem CID 138686567) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 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-dioxothiolan-3-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-dioxothiolan-3-amine
PubChem CID138686567
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
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-dioxothiolan-3-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-37(35,36)14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3
InChIKeyGYEMKEADSPMZIN-UHFFFAOYSA-N
XLogP4.82
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.82
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-dioxothiolan-3-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-dioxothiolan-3-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-dioxothiolan-3-amine (CID 138686567) 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-dioxothiolan-3-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-dioxothiolan-3-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-dioxothiolan-3-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NC5CCS(=O)(=O)C5)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-dioxothiolan-3-amine?
The InChIKey is GYEMKEADSPMZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-37(35,36)14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3.
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-dioxothiolan-3-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-dioxothiolan-3-amine has a molecular weight of 520.70 g/mol, XLogP of 4.82, 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-dioxothiolan-3-amine is sourced from PubChem (CID 138686567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).