2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

C23H23N7O — CID 175806566

IUPAC2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILES[2H]CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C23H23N7O/c1-29-6-8-30(9-7-29)22-12-17(4-5-24-22)23(31)28-21-11-19-10-16(20-14-26-27-15-20)2-3-18(19)13-25-21/h2-5,10-15H,6-9H2,1H3,(H,26,27)(H,25,28,31)/i1D
InChIKeyITDXMRADCCCCBE-MICDWDOJSA-N
MW414.49 g/mol
LogP3.02
Rot. Bonds5

About 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 175806566) has the molecular formula C23H23N7O and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
PubChem CID175806566
Molecular FormulaC23H23N7O
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILES[2H]CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C23H23N7O/c1-29-6-8-30(9-7-29)22-12-17(4-5-24-22)23(31)28-21-11-19-10-16(20-14-26-27-15-20)2-3-18(19)13-25-21/h2-5,10-15H,6-9H2,1H3,(H,26,27)(H,25,28,31)/i1D
InChIKeyITDXMRADCCCCBE-MICDWDOJSA-N
XLogP3.02
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide (CID 175806566) is 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide is [2H]CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The InChIKey is ITDXMRADCCCCBE-MICDWDOJSA-N. The full InChI is InChI=1S/C23H23N7O/c1-29-6-8-30(9-7-29)22-12-17(4-5-24-22)23(31)28-21-11-19-10-16(20-14-26-27-15-20)2-3-18(19)13-25-21/h2-5,10-15H,6-9H2,1H3,(H,26,27)(H,25,28,31)/i1D.
What are the key properties of 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 175806566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).