6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H29N7O3S — CID 155301285

IUPAC6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(Oc2cc(-c3ccc(N4CCC(Oc5ccccn5)CC4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C28H29N7O3S/c29-16-21-18-33-35-19-24(37-23-8-13-39(30,36)14-9-23)15-25(28(21)35)20-4-5-26(32-17-20)34-11-6-22(7-12-34)38-27-3-1-2-10-31-27/h1-5,10,15,17-19,22-23,30H,6-9,11-14H2
InChIKeyFROAVPBFRLPWLB-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.30
Rot. Bonds6

About 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301285) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301285
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(Oc2cc(-c3ccc(N4CCC(Oc5ccccn5)CC4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C28H29N7O3S/c29-16-21-18-33-35-19-24(37-23-8-13-39(30,36)14-9-23)15-25(28(21)35)20-4-5-26(32-17-20)34-11-6-22(7-12-34)38-27-3-1-2-10-31-27/h1-5,10,15,17-19,22-23,30H,6-9,11-14H2
InChIKeyFROAVPBFRLPWLB-UHFFFAOYSA-N
XLogP4.30
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301285) is 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is [H]N=S1(=O)CCC(Oc2cc(-c3ccc(N4CCC(Oc5ccccn5)CC4)nc3)c3c(C#N)cnn3c2)CC1.
What is the InChIKey of 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is FROAVPBFRLPWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c29-16-21-18-33-35-19-24(37-23-8-13-39(30,36)14-9-23)15-25(28(21)35)20-4-5-26(32-17-20)34-11-6-22(7-12-34)38-27-3-1-2-10-31-27/h1-5,10,15,17-19,22-23,30H,6-9,11-14H2.
What are the key properties of 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 543.65 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imino-1-oxothian-4-yl)oxy-4-[6-(4-pyridin-2-yloxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).