2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile

C51H48FN11O — CID 146464055

IUPAC2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1.Cn1cc2cc(-c3ncc(NCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C26H25N5O.C25H23FN6/c1-30-10-9-19(15-30)17-32-23-12-24(20-5-3-18(13-27)4-6-20)26(28-14-23)21-7-8-25-22(11-21)16-31(2)29-25;1-32-15-20-8-18(4-5-24(20)31-32)25-22(17-2-3-19(11-27)23(26)9-17)10-21(14-30-25)29-13-16-6-7-28-12-16/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;2-5,8-10,14-16,28-29H,6-7,12-13H2,1H3
InChIKeyGKGAUNODYORGOU-UHFFFAOYSA-N
MW850.02 g/mol
LogP8.84
Rot. Bonds10

About 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (PubChem CID 146464055) has the molecular formula C51H48FN11O and a molecular weight of 850.02 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
PubChem CID146464055
Molecular FormulaC51H48FN11O
Molecular Weight850.02 g/mol
Exact Mass849.40
IUPAC Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1.Cn1cc2cc(-c3ncc(NCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C26H25N5O.C25H23FN6/c1-30-10-9-19(15-30)17-32-23-12-24(20-5-3-18(13-27)4-6-20)26(28-14-23)21-7-8-25-22(11-21)16-31(2)29-25;1-32-15-20-8-18(4-5-24(20)31-32)25-22(17-2-3-19(11-27)23(26)9-17)10-21(14-30-25)29-13-16-6-7-28-12-16/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;2-5,8-10,14-16,28-29H,6-7,12-13H2,1H3
InChIKeyGKGAUNODYORGOU-UHFFFAOYSA-N
XLogP8.84
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (CID 146464055) is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is CN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1.Cn1cc2cc(-c3ncc(NCC4CCNC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is GKGAUNODYORGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C25H23FN6/c1-30-10-9-19(15-30)17-32-23-12-24(20-5-3-18(13-27)4-6-20)26(28-14-23)21-7-8-25-22(11-21)16-31(2)29-25;1-32-15-20-8-18(4-5-24(20)31-32)25-22(17-2-3-19(11-27)23(26)9-17)10-21(14-30-25)29-13-16-6-7-28-12-16/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;2-5,8-10,14-16,28-29H,6-7,12-13H2,1H3.
What are the key properties of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile has a molecular weight of 850.02 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 146464055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).