N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

C23H24F2N8O3S2 — CID 168679158

IUPACN-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C4CC4)CC3)c21
InChIInChI=1S/C23H24F2N8O3S2/c1-31-18-15(17(29-31)20-27-28-21(37-20)19(24)25)10-14(38(35,36)30-23(12-26)4-5-23)11-16(18)32-6-8-33(9-7-32)22(34)13-2-3-13/h10-11,13,19,30H,2-9H2,1H3
InChIKeySPQPNOKLLPRMDX-UHFFFAOYSA-N
MW562.63 g/mol
LogP2.42
Rot. Bonds7

About N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (PubChem CID 168679158) has the molecular formula C23H24F2N8O3S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
PubChem CID168679158
Molecular FormulaC23H24F2N8O3S2
Molecular Weight562.63 g/mol
Exact Mass562.14
IUPAC NameN-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C4CC4)CC3)c21
InChIInChI=1S/C23H24F2N8O3S2/c1-31-18-15(17(29-31)20-27-28-21(37-20)19(24)25)10-14(38(35,36)30-23(12-26)4-5-23)11-16(18)32-6-8-33(9-7-32)22(34)13-2-3-13/h10-11,13,19,30H,2-9H2,1H3
InChIKeySPQPNOKLLPRMDX-UHFFFAOYSA-N
XLogP2.42
TPSA137.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (CID 168679158) is N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C4CC4)CC3)c21.
What is the InChIKey of N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The InChIKey is SPQPNOKLLPRMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O3S2/c1-31-18-15(17(29-31)20-27-28-21(37-20)19(24)25)10-14(38(35,36)30-23(12-26)4-5-23)11-16(18)32-6-8-33(9-7-32)22(34)13-2-3-13/h10-11,13,19,30H,2-9H2,1H3.
What are the key properties of N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide has a molecular weight of 562.63 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 168679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).