N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide

C26H27N7O2 — CID 10344611

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cnccn2)c2ccccc2)CC1
InChIInChI=1S/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)
InChIKeyUROGFAVRJMAJCU-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.45
Rot. Bonds7

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide (PubChem CID 10344611) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide
PubChem CID10344611
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cnccn2)c2ccccc2)CC1
InChIInChI=1S/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)
InChIKeyUROGFAVRJMAJCU-UHFFFAOYSA-N
XLogP2.45
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide (CID 10344611) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cnccn2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide?
The InChIKey is UROGFAVRJMAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10344611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).