1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

C22H17F3N6O2 — CID 156760002

IUPAC1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccnc(OC(F)F)c2)ncn1
InChIInChI=1S/C22H17F3N6O2/c1-32-18-3-2-16(23)21-15(18)9-14(11-26)31(21)7-6-27-19-10-17(29-12-30-19)13-4-5-28-20(8-13)33-22(24)25/h2-5,8-10,12,22H,6-7H2,1H3,(H,27,29,30)
InChIKeyXVHXLLIKTGGYRU-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (PubChem CID 156760002) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
PubChem CID156760002
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccnc(OC(F)F)c2)ncn1
InChIInChI=1S/C22H17F3N6O2/c1-32-18-3-2-16(23)21-15(18)9-14(11-26)31(21)7-6-27-19-10-17(29-12-30-19)13-4-5-28-20(8-13)33-22(24)25/h2-5,8-10,12,22H,6-7H2,1H3,(H,27,29,30)
InChIKeyXVHXLLIKTGGYRU-UHFFFAOYSA-N
XLogP4.23
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (CID 156760002) is 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccnc(OC(F)F)c2)ncn1.
What is the InChIKey of 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The InChIKey is XVHXLLIKTGGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-32-18-3-2-16(23)21-15(18)9-14(11-26)31(21)7-6-27-19-10-17(29-12-30-19)13-4-5-28-20(8-13)33-22(24)25/h2-5,8-10,12,22H,6-7H2,1H3,(H,27,29,30).
What are the key properties of 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile has a molecular weight of 454.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 156760002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).