5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole

C29H39N5S — CID 167611222

IUPAC5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
SMILESCc1c(-c2[nH]c3sc(C4CCC(N5CC[C@@H](C)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H39N5S/c1-16(2)24-25-20(6)27(21-7-9-22(10-8-21)33-12-11-17(3)13-33)35-29(25)32-26(24)23-14-34-28(30-15-31-34)19(5)18(23)4/h14-17,21-22,32H,7-13H2,1-6H3/t17-,21?,22?/m1/s1
InChIKeyHXOORFYABWOXTB-PPNDLDFTSA-N
MW489.73 g/mol
LogP7.36
Rot. Bonds4

About 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole

5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (PubChem CID 167611222) has the molecular formula C29H39N5S and a molecular weight of 489.73 g/mol. Its IUPAC name is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
PubChem CID167611222
Molecular FormulaC29H39N5S
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Name5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
SMILESCc1c(-c2[nH]c3sc(C4CCC(N5CC[C@@H](C)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H39N5S/c1-16(2)24-25-20(6)27(21-7-9-22(10-8-21)33-12-11-17(3)13-33)35-29(25)32-26(24)23-14-34-28(30-15-31-34)19(5)18(23)4/h14-17,21-22,32H,7-13H2,1-6H3/t17-,21?,22?/m1/s1
InChIKeyHXOORFYABWOXTB-PPNDLDFTSA-N
XLogP7.36
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The IUPAC name of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (CID 167611222) is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole.
What is the SMILES notation for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The canonical SMILES for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is Cc1c(-c2[nH]c3sc(C4CCC(N5CC[C@@H](C)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The InChIKey is HXOORFYABWOXTB-PPNDLDFTSA-N. The full InChI is InChI=1S/C29H39N5S/c1-16(2)24-25-20(6)27(21-7-9-22(10-8-21)33-12-11-17(3)13-33)35-29(25)32-26(24)23-14-34-28(30-15-31-34)19(5)18(23)4/h14-17,21-22,32H,7-13H2,1-6H3/t17-,21?,22?/m1/s1.
What are the key properties of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole has a molecular weight of 489.73 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 167611222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).