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

C23H21F2N7O4S3 — CID 175680978

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)cn1
InChIInChI=1S/C23H21F2N7O4S3/c1-12(2)38(33,34)17-5-4-13(10-27-17)15-8-14(39(35,36)31-23(11-26)6-7-23)9-16-18(30-32(3)19(15)16)21-28-29-22(37-21)20(24)25/h4-5,8-10,12,20,31H,6-7H2,1-3H3
InChIKeyYFQAOKKRWUIKPX-UHFFFAOYSA-N
MW593.66 g/mol
LogP3.61
Rot. Bonds8

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide (PubChem CID 175680978) has the molecular formula C23H21F2N7O4S3 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide
PubChem CID175680978
Molecular FormulaC23H21F2N7O4S3
Molecular Weight593.66 g/mol
Exact Mass593.08
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)cn1
InChIInChI=1S/C23H21F2N7O4S3/c1-12(2)38(33,34)17-5-4-13(10-27-17)15-8-14(39(35,36)31-23(11-26)6-7-23)9-16-18(30-32(3)19(15)16)21-28-29-22(37-21)20(24)25/h4-5,8-10,12,20,31H,6-7H2,1-3H3
InChIKeyYFQAOKKRWUIKPX-UHFFFAOYSA-N
XLogP3.61
TPSA160.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide (CID 175680978) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide is CC(C)S(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)cn1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide?
The InChIKey is YFQAOKKRWUIKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O4S3/c1-12(2)38(33,34)17-5-4-13(10-27-17)15-8-14(39(35,36)31-23(11-26)6-7-23)9-16-18(30-32(3)19(15)16)21-28-29-22(37-21)20(24)25/h4-5,8-10,12,20,31H,6-7H2,1-3H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide has a molecular weight of 593.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide is sourced from PubChem (CID 175680978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).