2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile

C25H22FN5O — CID 118920685

IUPAC2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCn1cc2ccc(-c3ncc(OCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)cc2n1
InChIInChI=1S/C25H22FN5O/c1-31-14-20-5-3-18(9-24(20)30-31)25-22(17-2-4-19(11-27)23(26)8-17)10-21(13-29-25)32-15-16-6-7-28-12-16/h2-5,8-10,13-14,16,28H,6-7,12,15H2,1H3
InChIKeyPAVFVFCNVDEYLR-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.30
Rot. Bonds5

About 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 118920685) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID118920685
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCn1cc2ccc(-c3ncc(OCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)cc2n1
InChIInChI=1S/C25H22FN5O/c1-31-14-20-5-3-18(9-24(20)30-31)25-22(17-2-4-19(11-27)23(26)8-17)10-21(13-29-25)32-15-16-6-7-28-12-16/h2-5,8-10,13-14,16,28H,6-7,12,15H2,1H3
InChIKeyPAVFVFCNVDEYLR-UHFFFAOYSA-N
XLogP4.30
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile (CID 118920685) is 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile is Cn1cc2ccc(-c3ncc(OCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)cc2n1.
What is the InChIKey of 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is PAVFVFCNVDEYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-31-14-20-5-3-18(9-24(20)30-31)25-22(17-2-4-19(11-27)23(26)8-17)10-21(13-29-25)32-15-16-6-7-28-12-16/h2-5,8-10,13-14,16,28H,6-7,12,15H2,1H3.
What are the key properties of 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-methylindazol-6-yl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118920685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).