cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

C22H16ClN7O2 — CID 137431088

IUPACcyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H16ClN7O2/c1-30-8-6-16(29-30)20-19(13-9-12-3-2-7-25-18(12)15(23)10-13)26-17(11-24)21(27-20)28-22(31)32-14-4-5-14/h2-3,6-10,14H,4-5H2,1H3,(H,27,28,31)
InChIKeyIVXFFWAJPYUJES-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.33
Rot. Bonds4

About cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137431088) has the molecular formula C22H16ClN7O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137431088
Molecular FormulaC22H16ClN7O2
Molecular Weight445.87 g/mol
Exact Mass445.11
IUPAC Namecyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H16ClN7O2/c1-30-8-6-16(29-30)20-19(13-9-12-3-2-7-25-18(12)15(23)10-13)26-17(11-24)21(27-20)28-22(31)32-14-4-5-14/h2-3,6-10,14H,4-5H2,1H3,(H,27,28,31)
InChIKeyIVXFFWAJPYUJES-UHFFFAOYSA-N
XLogP4.33
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137431088) is cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is Cn1ccc(-c2nc(NC(=O)OC3CC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is IVXFFWAJPYUJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O2/c1-30-8-6-16(29-30)20-19(13-9-12-3-2-7-25-18(12)15(23)10-13)26-17(11-24)21(27-20)28-22(31)32-14-4-5-14/h2-3,6-10,14H,4-5H2,1H3,(H,27,28,31).
What are the key properties of cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 445.87 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137431088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).