2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C27H34N8O2S — CID 177310031

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc3nc(COC)sc3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N8O2S/c1-6-18-14-35(22-12-25(36)32(4)23-15-33(11-10-28)31-26(22)23)19(7-2)13-34(18)17(3)20-8-9-21-27(30-20)38-24(29-21)16-37-5/h8-9,12,15,17-19H,6-7,11,13-14,16H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyWBHQYMKAACLOFC-CPSIJMPNSA-N
MW534.69 g/mol
LogP3.85
Rot. Bonds8

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 177310031) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID177310031
Molecular FormulaC27H34N8O2S
Molecular Weight534.69 g/mol
Exact Mass534.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc3nc(COC)sc3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N8O2S/c1-6-18-14-35(22-12-25(36)32(4)23-15-33(11-10-28)31-26(22)23)19(7-2)13-34(18)17(3)20-8-9-21-27(30-20)38-24(29-21)16-37-5/h8-9,12,15,17-19H,6-7,11,13-14,16H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyWBHQYMKAACLOFC-CPSIJMPNSA-N
XLogP3.85
TPSA105.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 177310031) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc3nc(COC)sc3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is WBHQYMKAACLOFC-CPSIJMPNSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-6-18-14-35(22-12-25(36)32(4)23-15-33(11-10-28)31-26(22)23)19(7-2)13-34(18)17(3)20-8-9-21-27(30-20)38-24(29-21)16-37-5/h8-9,12,15,17-19H,6-7,11,13-14,16H2,1-5H3/t17?,18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 534.69 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(methoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 177310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).