N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide

C25H28F2N8O4S2 — CID 168679218

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2COCC1CN(c1cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c13)C2
InChIInChI=1S/C25H28F2N8O4S2/c1-13(2)24(36)35-14-8-34(9-15(35)11-39-10-14)18-7-16(41(37,38)32-25(12-28)4-5-25)6-17-19(31-33(3)20(17)18)22-29-30-23(40-22)21(26)27/h6-7,13-15,21,32H,4-5,8-11H2,1-3H3
InChIKeyDBABVHDNRHYOHB-UHFFFAOYSA-N
MW606.68 g/mol
LogP2.44
Rot. Bonds7

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide (PubChem CID 168679218) has the molecular formula C25H28F2N8O4S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide
PubChem CID168679218
Molecular FormulaC25H28F2N8O4S2
Molecular Weight606.68 g/mol
Exact Mass606.16
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2COCC1CN(c1cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c13)C2
InChIInChI=1S/C25H28F2N8O4S2/c1-13(2)24(36)35-14-8-34(9-15(35)11-39-10-14)18-7-16(41(37,38)32-25(12-28)4-5-25)6-17-19(31-33(3)20(17)18)22-29-30-23(40-22)21(26)27/h6-7,13-15,21,32H,4-5,8-11H2,1-3H3
InChIKeyDBABVHDNRHYOHB-UHFFFAOYSA-N
XLogP2.44
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide (CID 168679218) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide is CC(C)C(=O)N1C2COCC1CN(c1cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c13)C2.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide?
The InChIKey is DBABVHDNRHYOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O4S2/c1-13(2)24(36)35-14-8-34(9-15(35)11-39-10-14)18-7-16(41(37,38)32-25(12-28)4-5-25)6-17-19(31-33(3)20(17)18)22-29-30-23(40-22)21(26)27/h6-7,13-15,21,32H,4-5,8-11H2,1-3H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide has a molecular weight of 606.68 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-methyl-7-[9-(2-methylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).