2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile

C32H35FN8O2 — CID 172626833

IUPAC2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(-c3cnn(C4CCN(C)CC4)c3)cn2)ccc1C#N
InChIInChI=1S/C32H35FN8O2/c1-39-13-10-23(11-14-39)41-19-22(17-36-41)25-18-35-30(15-27(25)40-12-4-5-24(42)20-40)37-29-9-8-21(16-34)32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-9,15,17-19,23-24,42H,4-5,10-14,20H2,1-2H3,(H,35,37,38)/t24-/m0/s1
InChIKeyXNWPLYFBSIROOT-DEOSSOPVSA-N
MW582.68 g/mol
LogP5.00
Rot. Bonds7

About 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile

2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile (PubChem CID 172626833) has the molecular formula C32H35FN8O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile
PubChem CID172626833
Molecular FormulaC32H35FN8O2
Molecular Weight582.68 g/mol
Exact Mass582.29
IUPAC Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(-c3cnn(C4CCN(C)CC4)c3)cn2)ccc1C#N
InChIInChI=1S/C32H35FN8O2/c1-39-13-10-23(11-14-39)41-19-22(17-36-41)25-18-35-30(15-27(25)40-12-4-5-24(42)20-40)37-29-9-8-21(16-34)32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-9,15,17-19,23-24,42H,4-5,10-14,20H2,1-2H3,(H,35,37,38)/t24-/m0/s1
InChIKeyXNWPLYFBSIROOT-DEOSSOPVSA-N
XLogP5.00
TPSA115.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[4-[6-(3-Hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 118726562
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726565
4-[1-Cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile
CID 147109426
1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperidin-4-amine
CID 162644720
US10144734, Example 253
CID 134434888
US10144734, Example 37
CID 134434932
US10144734, Example 742
CID 134434951
US10144734, Example 743
CID 134434957
US10144734, Example 756
CID 134434975
US10144734, Example 274
CID 134435176
US10144734, Example 286
CID 134435246
US10144734, Example 449
CID 134435379

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile (CID 172626833) is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(-c3cnn(C4CCN(C)CC4)c3)cn2)ccc1C#N.
What is the InChIKey of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile?
The InChIKey is XNWPLYFBSIROOT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H35FN8O2/c1-39-13-10-23(11-14-39)41-19-22(17-36-41)25-18-35-30(15-27(25)40-12-4-5-24(42)20-40)37-29-9-8-21(16-34)32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-9,15,17-19,23-24,42H,4-5,10-14,20H2,1-2H3,(H,35,37,38)/t24-/m0/s1.
What are the key properties of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile?
2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile has a molecular weight of 582.68 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 172626833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).