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

C23H23F3N4O2S — CID 175471913

IUPAC(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H23F3N4O2S/c1-12(11-27)30-19-7-13(21(31)28-23(2)9-15(33)10-23)3-5-16(19)20(29-30)17-8-14(32-22(25)26)4-6-18(17)24/h4,6,8,12-13,22H,3,5,7,9-10H2,1-2H3,(H,28,31)/t12?,13-/m1/s1
InChIKeyPDLUSMBKIAYGJX-ZGTCLIOFSA-N
MW476.52 g/mol
LogP4.52
Rot. Bonds6

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

(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471913) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID175471913
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H23F3N4O2S/c1-12(11-27)30-19-7-13(21(31)28-23(2)9-15(33)10-23)3-5-16(19)20(29-30)17-8-14(32-22(25)26)4-6-18(17)24/h4,6,8,12-13,22H,3,5,7,9-10H2,1-2H3,(H,28,31)/t12?,13-/m1/s1
InChIKeyPDLUSMBKIAYGJX-ZGTCLIOFSA-N
XLogP4.52
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471913) is (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C#N)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CC(=S)C1)CC2.
What is the InChIKey of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is PDLUSMBKIAYGJX-ZGTCLIOFSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-12(11-27)30-19-7-13(21(31)28-23(2)9-15(33)10-23)3-5-16(19)20(29-30)17-8-14(32-22(25)26)4-6-18(17)24/h4,6,8,12-13,22H,3,5,7,9-10H2,1-2H3,(H,28,31)/t12?,13-/m1/s1.
What are the key properties of (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).