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

C28H36FN5S — CID 166052423

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

5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (PubChem CID 166052423) has the molecular formula C28H36FN5S and a molecular weight of 493.70 g/mol. Its IUPAC name is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole.

Molecular Properties

• Compound Name: 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
• PubChem CID: 166052423
• Molecular Formula: C28H36FN5S
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.27
• IUPAC Name: 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
• SMILES: Cc1c(-c2[nH]c3sc(C4CCC(N5CC[C@@H](F)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C28H36FN5S/c1-15(2)23-24-18(5)26(19-6-8-21(9-7-19)33-11-10-20(29)12-33)35-28(24)32-25(23)22-13-34-27(30-14-31-34)17(4)16(22)3/h13-15,19-21,32H,6-12H2,1-5H3/t19?,20-,21?/m1/s1
• InChIKey: KSKMGTNTQAIQPO-NYLDSWQDSA-N
• XLogP: 7.06
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (CID 166052423) is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is Cc1c(-c2[nH]c3sc(C4CCC(N5CC[C@@H](F)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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?

The InChIKey is KSKMGTNTQAIQPO-NYLDSWQDSA-N. The full InChI is InChI=1S/C28H36FN5S/c1-15(2)23-24-18(5)26(19-6-8-21(9-7-19)33-11-10-20(29)12-33)35-28(24)32-25(23)22-13-34-27(30-14-31-34)17(4)16(22)3/h13-15,19-21,32H,6-12H2,1-5H3/t19?,20-,21?/m1/s1.

What are the key properties of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?

5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole has a molecular weight of 493.70 g/mol, XLogP of 7.06, 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)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 166052423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).