methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C28H24ClFN6O2 — CID 171533472

IUPACmethyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)cc56)c5cc(F)c(Cl)c(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C28H24ClFN6O2/c1-14-25(29)21(30)9-17-26(16-5-4-6-22-18(16)11-34(2)32-22)33-36(27(14)17)15-7-8-23(31-10-15)35-12-19-20(13-35)24(19)28(37)38-3/h4-11,19-20,24H,12-13H2,1-3H3/t19-,20+,24?
InChIKeyLIRGUMCLAVFGEF-VXMMSVGHSA-N
MW530.99 g/mol
LogP4.93
Rot. Bonds4

About methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 171533472) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID171533472
Molecular FormulaC28H24ClFN6O2
Molecular Weight530.99 g/mol
Exact Mass530.16
IUPAC Namemethyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)cc56)c5cc(F)c(Cl)c(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C28H24ClFN6O2/c1-14-25(29)21(30)9-17-26(16-5-4-6-22-18(16)11-34(2)32-22)33-36(27(14)17)15-7-8-23(31-10-15)35-12-19-20(13-35)24(19)28(37)38-3/h4-11,19-20,24H,12-13H2,1-3H3/t19-,20+,24?
InChIKeyLIRGUMCLAVFGEF-VXMMSVGHSA-N
XLogP4.93
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 171533472) is methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)cc56)c5cc(F)c(Cl)c(C)c54)cn3)C[C@@H]12.
What is the InChIKey of methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is LIRGUMCLAVFGEF-VXMMSVGHSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c1-14-25(29)21(30)9-17-26(16-5-4-6-22-18(16)11-34(2)32-22)33-36(27(14)17)15-7-8-23(31-10-15)35-12-19-20(13-35)24(19)28(37)38-3/h4-11,19-20,24H,12-13H2,1-3H3/t19-,20+,24?.
What are the key properties of methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 530.99 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 171533472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).