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

C27H29F2N7O3S2 — CID 168679215

IUPACN-(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
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CCC2
InChIInChI=1S/C27H29F2N7O3S2/c1-14(2)26(37)36-16-5-4-6-17(36)10-15(9-16)19-11-18(41(38,39)34-27(13-30)7-8-27)12-20-21(33-35(3)22(19)20)24-31-32-25(40-24)23(28)29/h9,11-12,14,16-17,23,34H,4-8,10H2,1-3H3
InChIKeyMILNRQAYDRWXQH-UHFFFAOYSA-N
MW601.71 g/mol
LogP4.56
Rot. Bonds7

About 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

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 (PubChem CID 168679215) has the molecular formula C27H29F2N7O3S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID168679215
Molecular FormulaC27H29F2N7O3S2
Molecular Weight601.71 g/mol
Exact Mass601.17
IUPAC NameN-(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
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CCC2
InChIInChI=1S/C27H29F2N7O3S2/c1-14(2)26(37)36-16-5-4-6-17(36)10-15(9-16)19-11-18(41(38,39)34-27(13-30)7-8-27)12-20-21(33-35(3)22(19)20)24-31-32-25(40-24)23(28)29/h9,11-12,14,16-17,23,34H,4-8,10H2,1-3H3
InChIKeyMILNRQAYDRWXQH-UHFFFAOYSA-N
XLogP4.56
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-methyl-7-[9-(2-methylpropanoyl)-9-azabicyclo[3.3.1]non-2-en-3-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)-9-azabicyclo[3.3.1]non-2-en-3-yl]indazole-5-sulfonamide (CID 168679215) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CCC2.
What is the InChIKey of 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?
The InChIKey is MILNRQAYDRWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S2/c1-14(2)26(37)36-16-5-4-6-17(36)10-15(9-16)19-11-18(41(38,39)34-27(13-30)7-8-27)12-20-21(33-35(3)22(19)20)24-31-32-25(40-24)23(28)29/h9,11-12,14,16-17,23,34H,4-8,10H2,1-3H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]indazole-5-sulfonamide?
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 has a molecular weight of 601.71 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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)-9-azabicyclo[3.3.1]non-2-en-3-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).