6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H34N8O3S — CID 155301144

IUPAC6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C31H34N8O3S/c1-41-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)42-20-21-6-8-43(33,40)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3
InChIKeyFKNGNWKCEDVEJJ-UHFFFAOYSA-N
MW598.73 g/mol
LogP3.97
Rot. Bonds8

About 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301144) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301144
Molecular FormulaC31H34N8O3S
Molecular Weight598.73 g/mol
Exact Mass598.25
IUPAC Name6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C31H34N8O3S/c1-41-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)42-20-21-6-8-43(33,40)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3
InChIKeyFKNGNWKCEDVEJJ-UHFFFAOYSA-N
XLogP3.97
TPSA132.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301144) is 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is [H]N=S1(=O)CCC(COc2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)CC1.
What is the InChIKey of 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is FKNGNWKCEDVEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3S/c1-41-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(19-39-31(28)24(12-32)15-36-39)42-20-21-6-8-43(33,40)9-7-21/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3.
What are the key properties of 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 598.73 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-imino-1-oxothian-4-yl)methoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).