N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide

C26H27F2N7O4S2 — CID 168679217

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1COC2
InChIInChI=1S/C26H27F2N7O4S2/c1-13(2)25(36)35-15-6-14(7-16(35)11-39-10-15)18-8-17(41(37,38)33-26(12-29)4-5-26)9-19-20(32-34(3)21(18)19)23-30-31-24(40-23)22(27)28/h6,8-9,13,15-16,22,33H,4-5,7,10-11H2,1-3H3
InChIKeyXMSLQXGWAYQOHO-UHFFFAOYSA-N
MW603.68 g/mol
LogP3.40
Rot. Bonds7

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide (PubChem CID 168679217) has the molecular formula C26H27F2N7O4S2 and a molecular weight of 603.68 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-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide
PubChem CID168679217
Molecular FormulaC26H27F2N7O4S2
Molecular Weight603.68 g/mol
Exact Mass603.15
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1COC2
InChIInChI=1S/C26H27F2N7O4S2/c1-13(2)25(36)35-15-6-14(7-16(35)11-39-10-15)18-8-17(41(37,38)33-26(12-29)4-5-26)9-19-20(32-34(3)21(18)19)23-30-31-24(40-23)22(27)28/h6,8-9,13,15-16,22,33H,4-5,7,10-11H2,1-3H3
InChIKeyXMSLQXGWAYQOHO-UHFFFAOYSA-N
XLogP3.40
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide with MolForge

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Related Compounds

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide
CID 168679152
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide
CID 168679173
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679200
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679201
7-[8-[(2S)-2-aminopropanoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
CID 168679211
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-[(2S)-2-hydroxypropanoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-methylindazole-5-sulfonamide
CID 168679212
7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
CID 168679213
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]indazole-5-sulfonamide
CID 168679215
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
7-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
CID 168679229
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide
CID 168679230
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

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-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide (CID 168679217) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide is CC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1COC2.
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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide?
The InChIKey is XMSLQXGWAYQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4S2/c1-13(2)25(36)35-15-6-14(7-16(35)11-39-10-15)18-8-17(41(37,38)33-26(12-29)4-5-26)9-19-20(32-34(3)21(18)19)23-30-31-24(40-23)22(27)28/h6,8-9,13,15-16,22,33H,4-5,7,10-11H2,1-3H3.
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-9-azabicyclo[3.3.1]non-6-en-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-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide has a molecular weight of 603.68 g/mol, XLogP of 3.40, 7 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-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).