2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C25H24N6O3 — CID 90028206

IUPAC2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(-c5cn[nH]c5)cc34)cc2C#N)CC1
InChIInChI=1S/C25H24N6O3/c1-15(32)25(33)31-6-4-20(5-7-31)34-23-3-2-16(8-17(23)10-26)22-14-28-24-21(22)9-18(11-27-24)19-12-29-30-13-19/h2-3,8-9,11-15,20,32H,4-7H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyVKVFTPPWAUSBCV-HNNXBMFYSA-N
MW456.51 g/mol
LogP3.24
Rot. Bonds5

About 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 90028206) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID90028206
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(-c5cn[nH]c5)cc34)cc2C#N)CC1
InChIInChI=1S/C25H24N6O3/c1-15(32)25(33)31-6-4-20(5-7-31)34-23-3-2-16(8-17(23)10-26)22-14-28-24-21(22)9-18(11-27-24)19-12-29-30-13-19/h2-3,8-9,11-15,20,32H,4-7H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyVKVFTPPWAUSBCV-HNNXBMFYSA-N
XLogP3.24
TPSA130.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 90028206) is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(-c5cn[nH]c5)cc34)cc2C#N)CC1.
What is the InChIKey of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is VKVFTPPWAUSBCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15(32)25(33)31-6-4-20(5-7-31)34-23-3-2-16(8-17(23)10-26)22-14-28-24-21(22)9-18(11-27-24)19-12-29-30-13-19/h2-3,8-9,11-15,20,32H,4-7H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 456.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 90028206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).