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

C51H48FN11O — CID 146464053

IUPAC2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN(c1cnc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)c1)C1CCNC1.CN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1
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;1-31-15-19-9-17(5-6-24(19)30-31)25-22(16-3-4-18(12-27)23(26)10-16)11-21(14-29-25)32(2)20-7-8-28-13-20/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;3-6,9-11,14-15,20,28H,7-8,13H2,1-2H3
InChIKeyNMEHBAYEHLYWSH-UHFFFAOYSA-N
MW850.02 g/mol
LogP8.62
Rot. Bonds9

About 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (PubChem CID 146464053) 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-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
PubChem CID146464053
Molecular FormulaC51H48FN11O
Molecular Weight850.02 g/mol
Exact Mass849.40
IUPAC Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN(c1cnc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)c1)C1CCNC1.CN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1
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;1-31-15-19-9-17(5-6-24(19)30-31)25-22(16-3-4-18(12-27)23(26)10-16)11-21(14-29-25)32(2)20-7-8-28-13-20/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;3-6,9-11,14-15,20,28H,7-8,13H2,1-2H3
InChIKeyNMEHBAYEHLYWSH-UHFFFAOYSA-N
XLogP8.62
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (CID 146464053) is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is CN(c1cnc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)c1)C1CCNC1.CN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)cc3)c2)C1.
What is the InChIKey of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is NMEHBAYEHLYWSH-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;1-31-15-19-9-17(5-6-24(19)30-31)25-22(16-3-4-18(12-27)23(26)10-16)11-21(14-29-25)32(2)20-7-8-28-13-20/h3-8,11-12,14,16,19H,9-10,15,17H2,1-2H3;3-6,9-11,14-15,20,28H,7-8,13H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-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-[methyl(pyrrolidin-3-yl)amino]-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 8.62, 9 rotatable bonds, 1 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-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 146464053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).