3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride

C28H32Cl2FN7OS — CID 140860945

IUPAC3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCC(CN5CCNCC5)CC4)c(F)c3)C2=S)cc1Cl
InChIInChI=1S/C28H31ClFN7OS.ClH/c29-22-14-21(17-33-24(22)16-31)36-26(38)28(6-1-7-28)37(27(36)39)20-2-3-25(23(30)15-20)35-10-4-19(5-11-35)18-34-12-8-32-9-13-34;/h2-3,14-15,17,19,32H,1,4-13,18H2;1H
InChIKeyJOVKMIAJWIWSCW-UHFFFAOYSA-N
MW604.58 g/mol
LogP4.35
Rot. Bonds5

About 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride

3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 140860945) has the molecular formula C28H32Cl2FN7OS and a molecular weight of 604.58 g/mol. Its IUPAC name is 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
PubChem CID140860945
Molecular FormulaC28H32Cl2FN7OS
Molecular Weight604.58 g/mol
Exact Mass603.18
IUPAC Name3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCC(CN5CCNCC5)CC4)c(F)c3)C2=S)cc1Cl
InChIInChI=1S/C28H31ClFN7OS.ClH/c29-22-14-21(17-33-24(22)16-31)36-26(38)28(6-1-7-28)37(27(36)39)20-2-3-25(23(30)15-20)35-10-4-19(5-11-35)18-34-12-8-32-9-13-34;/h2-3,14-15,17,19,32H,1,4-13,18H2;1H
InChIKeyJOVKMIAJWIWSCW-UHFFFAOYSA-N
XLogP4.35
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride (CID 140860945) is 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride is Cl.N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCC(CN5CCNCC5)CC4)c(F)c3)C2=S)cc1Cl.
What is the InChIKey of 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is JOVKMIAJWIWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7OS.ClH/c29-22-14-21(17-33-24(22)16-31)36-26(38)28(6-1-7-28)37(27(36)39)20-2-3-25(23(30)15-20)35-10-4-19(5-11-35)18-34-12-8-32-9-13-34;/h2-3,14-15,17,19,32H,1,4-13,18H2;1H.
What are the key properties of 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride?
3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 604.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-[3-fluoro-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 140860945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).