N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine

C19H22F3N7S2 — CID 178118110

About N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine

N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine (PubChem CID 178118110) has the molecular formula C19H22F3N7S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine.

Molecular Properties

• Compound Name: N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine
• PubChem CID: 178118110
• Molecular Formula: C19H22F3N7S2
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine
• SMILES: CN1CCN(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)nc(F)c23)CC1
• InChI: InChI=1S/C19H22F3N7S2/c1-19(3-4-19)26-31-11-9-12(28-7-5-27(2)6-8-28)13-15(22)23-16(29(13)10-11)18-25-24-17(30-18)14(20)21/h9-10,14,26H,3-8H2,1-2H3
• InChIKey: IMCAPFFPHVAKFD-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 61.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The IUPAC name of N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine (CID 178118110) is N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine.

What is the SMILES notation for N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The canonical SMILES for N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine is CN1CCN(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)nc(F)c23)CC1.

What is the InChIKey of N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The InChIKey is IMCAPFFPHVAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7S2/c1-19(3-4-19)26-31-11-9-12(28-7-5-27(2)6-8-28)13-15(22)23-16(29(13)10-11)18-25-24-17(30-18)14(20)21/h9-10,14,26H,3-8H2,1-2H3.

What are the key properties of N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine has a molecular weight of 469.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-fluoro-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]pyridin-6-yl]sulfanyl-1-methylcyclopropan-1-amine is sourced from PubChem (CID 178118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).