(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H24F2N6OS — CID 138580214

About (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138580214) has the molecular formula C22H24F2N6OS and a molecular weight of 458.54 g/mol. Its IUPAC name is (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 138580214
• Molecular Formula: C22H24F2N6OS
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.17
• IUPAC Name: (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(NCC(F)F)C5)cc3c2)s1
• InChI: InChI=1S/C22H24F2N6OS/c1-12-28-29-21(32-12)13-2-3-14-10-26-20(7-15(14)6-13)27-22(31)30-17-4-5-18(30)9-16(8-17)25-11-19(23)24/h2-3,6-7,10,16-19,25H,4-5,8-9,11H2,1H3,(H,26,27,31)/t16?,17-,18?/m0/s1
• InChIKey: RZMZQFMUXDBFAX-ADKAHSJRSA-N
• XLogP: 4.44
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138580214) is (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(NCC(F)F)C5)cc3c2)s1.

What is the InChIKey of (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is RZMZQFMUXDBFAX-ADKAHSJRSA-N. The full InChI is InChI=1S/C22H24F2N6OS/c1-12-28-29-21(32-12)13-2-3-14-10-26-20(7-15(14)6-13)27-22(31)30-17-4-5-18(30)9-16(8-17)25-11-19(23)24/h2-3,6-7,10,16-19,25H,4-5,8-9,11H2,1H3,(H,26,27,31)/t16?,17-,18?/m0/s1.

What are the key properties of (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138580214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).