1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]

C23H22ClN5S — CID 170101323

IUPAC1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
SMILESCc1nc(N2CCC3(CC2)Cc2cccnc2C3)c2ccnn2c1-c1ccsc1Cl
InChIInChI=1S/C23H22ClN5S/c1-15-20(17-5-12-30-21(17)24)29-19(4-9-26-29)22(27-15)28-10-6-23(7-11-28)13-16-3-2-8-25-18(16)14-23/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3
InChIKeySNEKRHKQCSJIAL-UHFFFAOYSA-N
MW435.98 g/mol
LogP5.20
Rot. Bonds2

About 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]

1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine] (PubChem CID 170101323) has the molecular formula C23H22ClN5S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine].

Molecular Properties

Compound Name1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
PubChem CID170101323
Molecular FormulaC23H22ClN5S
Molecular Weight435.98 g/mol
Exact Mass435.13
IUPAC Name1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
SMILESCc1nc(N2CCC3(CC2)Cc2cccnc2C3)c2ccnn2c1-c1ccsc1Cl
InChIInChI=1S/C23H22ClN5S/c1-15-20(17-5-12-30-21(17)24)29-19(4-9-26-29)22(27-15)28-10-6-23(7-11-28)13-16-3-2-8-25-18(16)14-23/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3
InChIKeySNEKRHKQCSJIAL-UHFFFAOYSA-N
XLogP5.20
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]?
The IUPAC name of 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine] (CID 170101323) is 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine].
What is the SMILES notation for 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]?
The canonical SMILES for 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine] is Cc1nc(N2CCC3(CC2)Cc2cccnc2C3)c2ccnn2c1-c1ccsc1Cl.
What is the InChIKey of 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]?
The InChIKey is SNEKRHKQCSJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5S/c1-15-20(17-5-12-30-21(17)24)29-19(4-9-26-29)22(27-15)28-10-6-23(7-11-28)13-16-3-2-8-25-18(16)14-23/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3.
What are the key properties of 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]?
1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine] has a molecular weight of 435.98 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine] is sourced from PubChem (CID 170101323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).