N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide

C23H20F3N7O3S3 — CID 176620652

IUPACN-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
SMILESCC(C)S(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)(F)F)s4)nn(C)c23)cn1
InChIInChI=1S/C23H20F3N7O3S3/c1-12(2)38(34)17-5-4-13(10-28-17)15-8-14(39(35,36)32-22(11-27)6-7-22)9-16-18(31-33(3)19(15)16)20-29-30-21(37-20)23(24,25)26/h4-5,8-10,12,32H,6-7H2,1-3H3
InChIKeyHKXJRTNFAKEAJF-UHFFFAOYSA-N
MW595.65 g/mol
LogP4.02
Rot. Bonds7

About N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide (PubChem CID 176620652) has the molecular formula C23H20F3N7O3S3 and a molecular weight of 595.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
PubChem CID176620652
Molecular FormulaC23H20F3N7O3S3
Molecular Weight595.65 g/mol
Exact Mass595.07
IUPAC NameN-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
SMILESCC(C)S(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)(F)F)s4)nn(C)c23)cn1
InChIInChI=1S/C23H20F3N7O3S3/c1-12(2)38(34)17-5-4-13(10-28-17)15-8-14(39(35,36)32-22(11-27)6-7-22)9-16-18(31-33(3)19(15)16)20-29-30-21(37-20)23(24,25)26/h4-5,8-10,12,32H,6-7H2,1-3H3
InChIKeyHKXJRTNFAKEAJF-UHFFFAOYSA-N
XLogP4.02
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide (CID 176620652) is N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide is CC(C)S(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)(F)F)s4)nn(C)c23)cn1.
What is the InChIKey of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?
The InChIKey is HKXJRTNFAKEAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3S3/c1-12(2)38(34)17-5-4-13(10-28-17)15-8-14(39(35,36)32-22(11-27)6-7-22)9-16-18(31-33(3)19(15)16)20-29-30-21(37-20)23(24,25)26/h4-5,8-10,12,32H,6-7H2,1-3H3.
What are the key properties of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide has a molecular weight of 595.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide is sourced from PubChem (CID 176620652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).