6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C22H23N7O2 — CID 162639718

IUPAC6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1
InChIKeyHGABYPLXBWLABT-MRXNPFEDSA-N
MW417.47 g/mol
LogP2.42
Rot. Bonds6

About 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 162639718) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID162639718
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1
InChIKeyHGABYPLXBWLABT-MRXNPFEDSA-N
XLogP2.42
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 162639718) is 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1.
What is the InChIKey of 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is HGABYPLXBWLABT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1.
What are the key properties of 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5R)-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 162639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).