1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide

C23H27F3N8O4S2 — CID 169032036

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESO=C(N1CCCC1)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C23H27F3N8O4S2/c24-12-23(13-38-14-23)30-40(36,37)15-9-17(31-5-7-33(8-6-31)22(35)32-3-1-2-4-32)16-11-27-34(18(16)10-15)21-29-28-20(39-21)19(25)26/h9-11,19,30H,1-8,12-14H2
InChIKeyODYYFWQBTFESNI-UHFFFAOYSA-N
MW600.65 g/mol
LogP2.17
Rot. Bonds7

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide (PubChem CID 169032036) has the molecular formula C23H27F3N8O4S2 and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
PubChem CID169032036
Molecular FormulaC23H27F3N8O4S2
Molecular Weight600.65 g/mol
Exact Mass600.15
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESO=C(N1CCCC1)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C23H27F3N8O4S2/c24-12-23(13-38-14-23)30-40(36,37)15-9-17(31-5-7-33(8-6-31)22(35)32-3-1-2-4-32)16-11-27-34(18(16)10-15)21-29-28-20(39-21)19(25)26/h9-11,19,30H,1-8,12-14H2
InChIKeyODYYFWQBTFESNI-UHFFFAOYSA-N
XLogP2.17
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide (CID 169032036) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide is O=C(N1CCCC1)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3-c2nnc(C(F)F)s2)CC1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The InChIKey is ODYYFWQBTFESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8O4S2/c24-12-23(13-38-14-23)30-40(36,37)15-9-17(31-5-7-33(8-6-31)22(35)32-3-1-2-4-32)16-11-27-34(18(16)10-15)21-29-28-20(39-21)19(25)26/h9-11,19,30H,1-8,12-14H2.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide has a molecular weight of 600.65 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide is sourced from PubChem (CID 169032036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).