N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide

C23H26F2N8O2S2 — CID 178144651

IUPACN-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nc(C4CC4)n23)C[C@H](C)N1
InChIInChI=1S/C23H26F2N8O2S2/c1-12-9-32(10-13(2)27-12)17-8-15(37(34,35)31-23(11-26)5-6-23)7-16-18(21-29-30-22(36-21)19(24)25)28-20(33(16)17)14-3-4-14/h7-8,12-14,19,27,31H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyQLDVCQGEFVJNTR-STQMWFEESA-N
MW548.65 g/mol
LogP3.19
Rot. Bonds7

About N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide

N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide (PubChem CID 178144651) has the molecular formula C23H26F2N8O2S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide
PubChem CID178144651
Molecular FormulaC23H26F2N8O2S2
Molecular Weight548.65 g/mol
Exact Mass548.16
IUPAC NameN-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nc(C4CC4)n23)C[C@H](C)N1
InChIInChI=1S/C23H26F2N8O2S2/c1-12-9-32(10-13(2)27-12)17-8-15(37(34,35)31-23(11-26)5-6-23)7-16-18(21-29-30-22(36-21)19(24)25)28-20(33(16)17)14-3-4-14/h7-8,12-14,19,27,31H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyQLDVCQGEFVJNTR-STQMWFEESA-N
XLogP3.19
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide (CID 178144651) is N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide is C[C@H]1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nc(C4CC4)n23)C[C@H](C)N1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide?
The InChIKey is QLDVCQGEFVJNTR-STQMWFEESA-N. The full InChI is InChI=1S/C23H26F2N8O2S2/c1-12-9-32(10-13(2)27-12)17-8-15(37(34,35)31-23(11-26)5-6-23)7-16-18(21-29-30-22(36-21)19(24)25)28-20(33(16)17)14-3-4-14/h7-8,12-14,19,27,31H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide?
N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide has a molecular weight of 548.65 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-cyclopropyl-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]imidazo[1,5-a]pyridine-7-sulfonamide is sourced from PubChem (CID 178144651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).