4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile

C27H27FN6 — CID 118920717

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C27H27FN6/c1-32(2)22-8-10-34(11-9-22)23-14-24(18-4-5-20(15-29)25(28)13-18)27(30-16-23)19-6-7-26-21(12-19)17-33(3)31-26/h4-7,12-14,16-17,22H,8-11H2,1-3H3
InChIKeyJTPRDNMGOUVZQP-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.84
Rot. Bonds4

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 118920717) has the molecular formula C27H27FN6 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID118920717
Molecular FormulaC27H27FN6
Molecular Weight454.55 g/mol
Exact Mass454.23
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C27H27FN6/c1-32(2)22-8-10-34(11-9-22)23-14-24(18-4-5-20(15-29)25(28)13-18)27(30-16-23)19-6-7-26-21(12-19)17-33(3)31-26/h4-7,12-14,16-17,22H,8-11H2,1-3H3
InChIKeyJTPRDNMGOUVZQP-UHFFFAOYSA-N
XLogP4.84
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile
CID 118920722
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920626
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
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
4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 122622013
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142175
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-6-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920649
4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 166907779
4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-6-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 118920640
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125242

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 118920717) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile is CN(C)C1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is JTPRDNMGOUVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6/c1-32(2)22-8-10-34(11-9-22)23-14-24(18-4-5-20(15-29)25(28)13-18)27(30-16-23)19-6-7-26-21(12-19)17-33(3)31-26/h4-7,12-14,16-17,22H,8-11H2,1-3H3.
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 454.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118920717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).