[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

C27H20F2N4O2S — CID 71095206

IUPAC[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2c3ccc(F)cc3[C@@H](Oc3ccc4c(cnn4-c4ccc(F)cc4)c3)[C@@H]2C)s1
InChIInChI=1S/C27H20F2N4O2S/c1-15-13-30-26(36-15)27(34)32-16(2)25(22-12-19(29)5-9-24(22)32)35-21-8-10-23-17(11-21)14-31-33(23)20-6-3-18(28)4-7-20/h3-14,16,25H,1-2H3/t16-,25-/m0/s1
InChIKeyDBVVTDZZFKFCFG-LMKMVOKYSA-N
MW502.55 g/mol
LogP6.24
Rot. Bonds4

About [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (PubChem CID 71095206) has the molecular formula C27H20F2N4O2S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
PubChem CID71095206
Molecular FormulaC27H20F2N4O2S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2c3ccc(F)cc3[C@@H](Oc3ccc4c(cnn4-c4ccc(F)cc4)c3)[C@@H]2C)s1
InChIInChI=1S/C27H20F2N4O2S/c1-15-13-30-26(36-15)27(34)32-16(2)25(22-12-19(29)5-9-24(22)32)35-21-8-10-23-17(11-21)14-31-33(23)20-6-3-18(28)4-7-20/h3-14,16,25H,1-2H3/t16-,25-/m0/s1
InChIKeyDBVVTDZZFKFCFG-LMKMVOKYSA-N
XLogP6.24
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The IUPAC name of [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (CID 71095206) is [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is Cc1cnc(C(=O)N2c3ccc(F)cc3[C@@H](Oc3ccc4c(cnn4-c4ccc(F)cc4)c3)[C@@H]2C)s1.
What is the InChIKey of [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The InChIKey is DBVVTDZZFKFCFG-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H20F2N4O2S/c1-15-13-30-26(36-15)27(34)32-16(2)25(22-12-19(29)5-9-24(22)32)35-21-8-10-23-17(11-21)14-31-33(23)20-6-3-18(28)4-7-20/h3-14,16,25H,1-2H3/t16-,25-/m0/s1.
What are the key properties of [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
[(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone has a molecular weight of 502.55 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-fluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 71095206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).