5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile

C27H27FN6O3 — CID 169101635

IUPAC5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
SMILESCOc1cc2c(cc1O[C@H](C)c1c(C)cnnc1C)c(-c1cnc(F)c(C#N)c1)nn2C1CCCCO1
InChIInChI=1S/C27H27FN6O3/c1-15-13-31-32-16(2)25(15)17(3)37-23-10-20-21(11-22(23)35-4)34(24-7-5-6-8-36-24)33-26(20)19-9-18(12-29)27(28)30-14-19/h9-11,13-14,17,24H,5-8H2,1-4H3/t17-,24?/m1/s1
InChIKeySETDPVURVHKDSM-BPNWFJGMSA-N
MW502.55 g/mol
LogP5.36
Rot. Bonds6

About 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile (PubChem CID 169101635) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
PubChem CID169101635
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
SMILESCOc1cc2c(cc1O[C@H](C)c1c(C)cnnc1C)c(-c1cnc(F)c(C#N)c1)nn2C1CCCCO1
InChIInChI=1S/C27H27FN6O3/c1-15-13-31-32-16(2)25(15)17(3)37-23-10-20-21(11-22(23)35-4)34(24-7-5-6-8-36-24)33-26(20)19-9-18(12-29)27(28)30-14-19/h9-11,13-14,17,24H,5-8H2,1-4H3/t17-,24?/m1/s1
InChIKeySETDPVURVHKDSM-BPNWFJGMSA-N
XLogP5.36
TPSA107.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile (CID 169101635) is 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile is COc1cc2c(cc1O[C@H](C)c1c(C)cnnc1C)c(-c1cnc(F)c(C#N)c1)nn2C1CCCCO1.
What is the InChIKey of 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?
The InChIKey is SETDPVURVHKDSM-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-15-13-31-32-16(2)25(15)17(3)37-23-10-20-21(11-22(23)35-4)34(24-7-5-6-8-36-24)33-26(20)19-9-18(12-29)27(28)30-14-19/h9-11,13-14,17,24H,5-8H2,1-4H3/t17-,24?/m1/s1.
What are the key properties of 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?
5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile has a molecular weight of 502.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 169101635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).