(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C22H25F3N4O4S — CID 174236657

IUPAC(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(O)(O)C1)CC2
InChIInChI=1S/C22H25F3N4O4S/c1-12(9-26)29-18-7-13(20(30)27-22(2)10-34(31,32)11-22)3-5-15(18)19(28-29)16-8-14(33-21(24)25)4-6-17(16)23/h4,6,8,12-13,21,31-32H,3,5,7,10-11H2,1-2H3,(H,27,30)/t12?,13-/m1/s1
InChIKeyCIIGFISPAJUHQT-ZGTCLIOFSA-N
MW498.53 g/mol
LogP4.12
Rot. Bonds6

About (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174236657) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID174236657
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(O)(O)C1)CC2
InChIInChI=1S/C22H25F3N4O4S/c1-12(9-26)29-18-7-13(20(30)27-22(2)10-34(31,32)11-22)3-5-15(18)19(28-29)16-8-14(33-21(24)25)4-6-17(16)23/h4,6,8,12-13,21,31-32H,3,5,7,10-11H2,1-2H3,(H,27,30)/t12?,13-/m1/s1
InChIKeyCIIGFISPAJUHQT-ZGTCLIOFSA-N
XLogP4.12
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Related Compounds

1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236838
(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471913
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145176
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(1,1-dihydroxy-4-methylthian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238383
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471891
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222636
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550905
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471928
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-2H-furan-3-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471861
3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471824
3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471849

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 174236657) is (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(O)(O)C1)CC2.
What is the InChIKey of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is CIIGFISPAJUHQT-ZGTCLIOFSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-12(9-26)29-18-7-13(20(30)27-22(2)10-34(31,32)11-22)3-5-15(18)19(28-29)16-8-14(33-21(24)25)4-6-17(16)23/h4,6,8,12-13,21,31-32H,3,5,7,10-11H2,1-2H3,(H,27,30)/t12?,13-/m1/s1.
What are the key properties of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174236657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).