N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

C25H30F2N8O3S2 — CID 168679233

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C(C)C)[C@H](C)C3)c21
InChIInChI=1S/C25H30F2N8O3S2/c1-5-35-20-17(19(31-35)22-29-30-23(39-22)21(26)27)10-16(40(37,38)32-25(13-28)6-7-25)11-18(20)33-8-9-34(15(4)12-33)24(36)14(2)3/h10-11,14-15,21,32H,5-9,12H2,1-4H3/t15-/m1/s1
InChIKeyYYNRNPWLJBCTBJ-OAHLLOKOSA-N
MW592.70 g/mol
LogP3.54
Rot. Bonds8

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679233) has the molecular formula C25H30F2N8O3S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
PubChem CID168679233
Molecular FormulaC25H30F2N8O3S2
Molecular Weight592.70 g/mol
Exact Mass592.19
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C(C)C)[C@H](C)C3)c21
InChIInChI=1S/C25H30F2N8O3S2/c1-5-35-20-17(19(31-35)22-29-30-23(39-22)21(26)27)10-16(40(37,38)32-25(13-28)6-7-25)11-18(20)33-8-9-34(15(4)12-33)24(36)14(2)3/h10-11,14-15,21,32H,5-9,12H2,1-4H3/t15-/m1/s1
InChIKeyYYNRNPWLJBCTBJ-OAHLLOKOSA-N
XLogP3.54
TPSA137.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679233) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)C(C)C)[C@H](C)C3)c21.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The InChIKey is YYNRNPWLJBCTBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F2N8O3S2/c1-5-35-20-17(19(31-35)22-29-30-23(39-22)21(26)27)10-16(40(37,38)32-25(13-28)6-7-25)11-18(20)33-8-9-34(15(4)12-33)24(36)14(2)3/h10-11,14-15,21,32H,5-9,12H2,1-4H3/t15-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 592.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).