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

C25H25F2N7O4S2 — CID 168679212

IUPACN-(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
SMILESC[C@H](O)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2
InChIInChI=1S/C25H25F2N7O4S2/c1-12(35)24(36)34-14-3-4-15(34)8-13(7-14)17-9-16(40(37,38)32-25(11-28)5-6-25)10-18-19(31-33(2)20(17)18)22-29-30-23(39-22)21(26)27/h7,9-10,12,14-15,21,32,35H,3-6,8H2,1-2H3/t12-,14?,15?/m0/s1
InChIKeyBVYNOECTUWKAIN-GRTSSRMGSA-N
MW589.65 g/mol
LogP2.89
Rot. Bonds7

About 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

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 (PubChem CID 168679212) has the molecular formula C25H25F2N7O4S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID168679212
Molecular FormulaC25H25F2N7O4S2
Molecular Weight589.65 g/mol
Exact Mass589.14
IUPAC NameN-(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
SMILESC[C@H](O)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2
InChIInChI=1S/C25H25F2N7O4S2/c1-12(35)24(36)34-14-3-4-15(34)8-13(7-14)17-9-16(40(37,38)32-25(11-28)5-6-25)10-18-19(31-33(2)20(17)18)22-29-30-23(39-22)21(26)27/h7,9-10,12,14-15,21,32,35H,3-6,8H2,1-2H3/t12-,14?,15?/m0/s1
InChIKeyBVYNOECTUWKAIN-GRTSSRMGSA-N
XLogP2.89
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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]-7-[8-[(2S)-2-hydroxypropanoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-methylindazole-5-sulfonamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2.
What is the InChIKey of 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?
The InChIKey is BVYNOECTUWKAIN-GRTSSRMGSA-N. The full InChI is InChI=1S/C25H25F2N7O4S2/c1-12(35)24(36)34-14-3-4-15(34)8-13(7-14)17-9-16(40(37,38)32-25(11-28)5-6-25)10-18-19(31-33(2)20(17)18)22-29-30-23(39-22)21(26)27/h7,9-10,12,14-15,21,32,35H,3-6,8H2,1-2H3/t12-,14?,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 589.65 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 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]-7-[8-[(2S)-2-hydroxypropanoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 168679212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).