1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C27H31ClFN7O — CID 142303123

IUPAC1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O
InChIInChI=1S/C27H31ClFN7O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3
InChIKeyYSFXXONBLUTYMQ-UHFFFAOYSA-N
MW524.04 g/mol
LogP4.76
Rot. Bonds7

About 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 142303123) has the molecular formula C27H31ClFN7O and a molecular weight of 524.04 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID142303123
Molecular FormulaC27H31ClFN7O
Molecular Weight524.04 g/mol
Exact Mass523.23
IUPAC Name1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O
InChIInChI=1S/C27H31ClFN7O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3
InChIKeyYSFXXONBLUTYMQ-UHFFFAOYSA-N
XLogP4.76
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 142303123) is 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O.
What is the InChIKey of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is YSFXXONBLUTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3.
What are the key properties of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 524.04 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 142303123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).