4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C27H27ClN6O3 — CID 134435727

IUPAC4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC[C@@H](O)COc1cc(-c2ccc(N3CCC(O)(Cc4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H27ClN6O3/c1-18(35)17-37-21-11-22(26-20(13-29)15-32-34(26)16-21)19-4-5-25(31-14-19)33-9-6-27(36,7-10-33)12-24-23(28)3-2-8-30-24/h2-5,8,11,14-16,18,35-36H,6-7,9-10,12,17H2,1H3/t18-/m1/s1
InChIKeyBBLIRQWXMSYASZ-GOSISDBHSA-N
MW519.01 g/mol
LogP3.65
Rot. Bonds7

About 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435727) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435727
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC[C@@H](O)COc1cc(-c2ccc(N3CCC(O)(Cc4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H27ClN6O3/c1-18(35)17-37-21-11-22(26-20(13-29)15-32-34(26)16-21)19-4-5-25(31-14-19)33-9-6-27(36,7-10-33)12-24-23(28)3-2-8-30-24/h2-5,8,11,14-16,18,35-36H,6-7,9-10,12,17H2,1H3/t18-/m1/s1
InChIKeyBBLIRQWXMSYASZ-GOSISDBHSA-N
XLogP3.65
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435727) is 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is C[C@@H](O)COc1cc(-c2ccc(N3CCC(O)(Cc4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is BBLIRQWXMSYASZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-18(35)17-37-21-11-22(26-20(13-29)15-32-34(26)16-21)19-4-5-25(31-14-19)33-9-6-27(36,7-10-33)12-24-23(28)3-2-8-30-24/h2-5,8,11,14-16,18,35-36H,6-7,9-10,12,17H2,1H3/t18-/m1/s1.
What are the key properties of 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 519.01 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(3-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).