6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane

C43H40F4N12O4S — CID 159317923

IUPAC6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane
SMILESFc1cc2c(F)[nH]nc2cc1OC1CNC1.O=C(N1CC(Oc2cc3n[nH]c(F)c3cc2F)C1)N1N=CCC1c1ccccc1.O=C(N1N=CC[C@H]1c1ccccc1)n1ccnc1.S
InChIInChI=1S/C20H17F2N5O2.C13H12N4O.C10H9F2N3O.H2S/c21-15-8-14-16(24-25-19(14)22)9-18(15)29-13-10-26(11-13)20(28)27-17(6-7-23-27)12-4-2-1-3-5-12;18-13(16-9-8-14-10-16)17-12(6-7-15-17)11-4-2-1-3-5-11;11-7-1-6-8(14-15-10(6)12)2-9(7)16-5-3-13-4-5;/h1-5,7-9,13,17H,6,10-11H2,(H,24,25);1-5,7-10,12H,6H2;1-2,5,13H,3-4H2,(H,14,15);1H2/t;12-;;/m.0../s1
InChIKeyLDJQPZAKACNUNZ-VIFFUBBASA-N
MW896.93 g/mol
LogP7.05
Rot. Bonds6

About 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane

6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane (PubChem CID 159317923) has the molecular formula C43H40F4N12O4S and a molecular weight of 896.93 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane.

Molecular Properties

Compound Name6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane
PubChem CID159317923
Molecular FormulaC43H40F4N12O4S
Molecular Weight896.93 g/mol
Exact Mass896.30
IUPAC Name6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane
SMILESFc1cc2c(F)[nH]nc2cc1OC1CNC1.O=C(N1CC(Oc2cc3n[nH]c(F)c3cc2F)C1)N1N=CCC1c1ccccc1.O=C(N1N=CC[C@H]1c1ccccc1)n1ccnc1.S
InChIInChI=1S/C20H17F2N5O2.C13H12N4O.C10H9F2N3O.H2S/c21-15-8-14-16(24-25-19(14)22)9-18(15)29-13-10-26(11-13)20(28)27-17(6-7-23-27)12-4-2-1-3-5-12;18-13(16-9-8-14-10-16)17-12(6-7-15-17)11-4-2-1-3-5-11;11-7-1-6-8(14-15-10(6)12)2-9(7)16-5-3-13-4-5;/h1-5,7-9,13,17H,6,10-11H2,(H,24,25);1-5,7-10,12H,6H2;1-2,5,13H,3-4H2,(H,14,15);1H2/t;12-;;/m.0../s1
InChIKeyLDJQPZAKACNUNZ-VIFFUBBASA-N
XLogP7.05
TPSA174.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.93
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane?
The IUPAC name of 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane (CID 159317923) is 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane.
What is the SMILES notation for 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane?
The canonical SMILES for 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane is Fc1cc2c(F)[nH]nc2cc1OC1CNC1.O=C(N1CC(Oc2cc3n[nH]c(F)c3cc2F)C1)N1N=CCC1c1ccccc1.O=C(N1N=CC[C@H]1c1ccccc1)n1ccnc1.S.
What is the InChIKey of 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane?
The InChIKey is LDJQPZAKACNUNZ-VIFFUBBASA-N. The full InChI is InChI=1S/C20H17F2N5O2.C13H12N4O.C10H9F2N3O.H2S/c21-15-8-14-16(24-25-19(14)22)9-18(15)29-13-10-26(11-13)20(28)27-17(6-7-23-27)12-4-2-1-3-5-12;18-13(16-9-8-14-10-16)17-12(6-7-15-17)11-4-2-1-3-5-11;11-7-1-6-8(14-15-10(6)12)2-9(7)16-5-3-13-4-5;/h1-5,7-9,13,17H,6,10-11H2,(H,24,25);1-5,7-10,12H,6H2;1-2,5,13H,3-4H2,(H,14,15);1H2/t;12-;;/m.0../s1.
What are the key properties of 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane?
6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane has a molecular weight of 896.93 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yloxy)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;sulfane is sourced from PubChem (CID 159317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).