2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile

C29H36FN7O — CID 171479938

IUPAC2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile
SMILESCC[C@H]1CN(C(C)c2ccc(C(C)(C)C#N)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H36FN7O/c1-7-21-16-37(25-14-27(38)34(6)26-17-35(12-11-31)33-28(25)26)22(8-2)15-36(21)19(3)23-10-9-20(13-24(23)30)29(4,5)18-32/h9-10,13-14,17,19,21-22H,7-8,12,15-16H2,1-6H3/t19?,21-,22+/m1/s1
InChIKeyIFLRDDQQHATGHM-WXPBMIAQSA-N
MW517.65 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile

2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile (PubChem CID 171479938) has the molecular formula C29H36FN7O and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile
PubChem CID171479938
Molecular FormulaC29H36FN7O
Molecular Weight517.65 g/mol
Exact Mass517.30
IUPAC Name2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile
SMILESCC[C@H]1CN(C(C)c2ccc(C(C)(C)C#N)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H36FN7O/c1-7-21-16-37(25-14-27(38)34(6)26-17-35(12-11-31)33-28(25)26)22(8-2)15-36(21)19(3)23-10-9-20(13-24(23)30)29(4,5)18-32/h9-10,13-14,17,19,21-22H,7-8,12,15-16H2,1-6H3/t19?,21-,22+/m1/s1
InChIKeyIFLRDDQQHATGHM-WXPBMIAQSA-N
XLogP4.64
TPSA93.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile (CID 171479938) is 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile is CC[C@H]1CN(C(C)c2ccc(C(C)(C)C#N)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is IFLRDDQQHATGHM-WXPBMIAQSA-N. The full InChI is InChI=1S/C29H36FN7O/c1-7-21-16-37(25-14-27(38)34(6)26-17-35(12-11-31)33-28(25)26)22(8-2)15-36(21)19(3)23-10-9-20(13-24(23)30)29(4,5)18-32/h9-10,13-14,17,19,21-22H,7-8,12,15-16H2,1-6H3/t19?,21-,22+/m1/s1.
What are the key properties of 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile?
2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 517.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-3-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 171479938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).