1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide

C26H32N8O4S3 — CID 175681014

IUPAC1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide
SMILESCc1nnc(-c2nn(CC3CNC3)c3c(C4=CCN(S(=O)(=O)C(C)C)CC4)cc(S(=O)(=O)NC4(C#N)CC4)cc23)s1
InChIInChI=1S/C26H32N8O4S3/c1-16(2)41(37,38)33-8-4-19(5-9-33)21-10-20(40(35,36)32-26(15-27)6-7-26)11-22-23(25-30-29-17(3)39-25)31-34(24(21)22)14-18-12-28-13-18/h4,10-11,16,18,28,32H,5-9,12-14H2,1-3H3
InChIKeyJMAHBYPHWYXIAA-UHFFFAOYSA-N
MW616.80 g/mol
LogP2.24
Rot. Bonds9

About 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide

1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide (PubChem CID 175681014) has the molecular formula C26H32N8O4S3 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide
PubChem CID175681014
Molecular FormulaC26H32N8O4S3
Molecular Weight616.80 g/mol
Exact Mass616.17
IUPAC Name1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide
SMILESCc1nnc(-c2nn(CC3CNC3)c3c(C4=CCN(S(=O)(=O)C(C)C)CC4)cc(S(=O)(=O)NC4(C#N)CC4)cc23)s1
InChIInChI=1S/C26H32N8O4S3/c1-16(2)41(37,38)33-8-4-19(5-9-33)21-10-20(40(35,36)32-26(15-27)6-7-26)11-22-23(25-30-29-17(3)39-25)31-34(24(21)22)14-18-12-28-13-18/h4,10-11,16,18,28,32H,5-9,12-14H2,1-3H3
InChIKeyJMAHBYPHWYXIAA-UHFFFAOYSA-N
XLogP2.24
TPSA162.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide?
The IUPAC name of 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide (CID 175681014) is 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide is Cc1nnc(-c2nn(CC3CNC3)c3c(C4=CCN(S(=O)(=O)C(C)C)CC4)cc(S(=O)(=O)NC4(C#N)CC4)cc23)s1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide?
The InChIKey is JMAHBYPHWYXIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4S3/c1-16(2)41(37,38)33-8-4-19(5-9-33)21-10-20(40(35,36)32-26(15-27)6-7-26)11-22-23(25-30-29-17(3)39-25)31-34(24(21)22)14-18-12-28-13-18/h4,10-11,16,18,28,32H,5-9,12-14H2,1-3H3.
What are the key properties of 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide?
1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide has a molecular weight of 616.80 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-N-(1-cyanocyclopropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indazole-5-sulfonamide is sourced from PubChem (CID 175681014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).