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

C25H27F2N9O3S2 — CID 168679244

IUPACN-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC#N)c23)C[C@H]1C
InChIInChI=1S/C25H27F2N9O3S2/c1-14(2)24(37)35-9-8-34(12-15(35)3)18-11-16(41(38,39)33-25(13-29)4-5-25)10-17-19(32-36(7-6-28)20(17)18)22-30-31-23(40-22)21(26)27/h10-11,14-15,21,33H,4-5,7-9,12H2,1-3H3/t15-/m1/s1
InChIKeyCOHLDSRKVCMMEH-OAHLLOKOSA-N
MW603.68 g/mol
LogP3.04
Rot. Bonds8

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

N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679244) has the molecular formula C25H27F2N9O3S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
PubChem CID168679244
Molecular FormulaC25H27F2N9O3S2
Molecular Weight603.68 g/mol
Exact Mass603.16
IUPAC NameN-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC#N)c23)C[C@H]1C
InChIInChI=1S/C25H27F2N9O3S2/c1-14(2)24(37)35-9-8-34(12-15(35)3)18-11-16(41(38,39)33-25(13-29)4-5-25)10-17-19(32-36(7-6-28)20(17)18)22-30-31-23(40-22)21(26)27/h10-11,14-15,21,33H,4-5,7-9,12H2,1-3H3/t15-/m1/s1
InChIKeyCOHLDSRKVCMMEH-OAHLLOKOSA-N
XLogP3.04
TPSA160.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-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)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679244) is N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC#N)c23)C[C@H]1C.
What is the InChIKey of N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The InChIKey is COHLDSRKVCMMEH-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F2N9O3S2/c1-14(2)24(37)35-9-8-34(12-15(35)3)18-11-16(41(38,39)33-25(13-29)4-5-25)10-17-19(32-36(7-6-28)20(17)18)22-30-31-23(40-22)21(26)27/h10-11,14-15,21,33H,4-5,7-9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 603.68 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).