oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate

C25H21ClN6O3 — CID 137431911

IUPACoxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate
SMILESN#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NC(=O)OCC1CCOCC1
InChIInChI=1S/C25H21ClN6O3/c26-19-11-17(10-18-13-28-32-21(18)19)23-22(16-4-2-1-3-5-16)30-24(20(12-27)29-23)31-25(33)35-14-15-6-8-34-9-7-15/h1-5,10-11,13,15H,6-9,14H2,(H,28,32)(H,30,31,33)
InChIKeyTZECARSPZCFQSA-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.19
Rot. Bonds5

About oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate

oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate (PubChem CID 137431911) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate
PubChem CID137431911
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Nameoxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate
SMILESN#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NC(=O)OCC1CCOCC1
InChIInChI=1S/C25H21ClN6O3/c26-19-11-17(10-18-13-28-32-21(18)19)23-22(16-4-2-1-3-5-16)30-24(20(12-27)29-23)31-25(33)35-14-15-6-8-34-9-7-15/h1-5,10-11,13,15H,6-9,14H2,(H,28,32)(H,30,31,33)
InChIKeyTZECARSPZCFQSA-UHFFFAOYSA-N
XLogP5.19
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate?
The IUPAC name of oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate (CID 137431911) is oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate.
What is the SMILES notation for oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate?
The canonical SMILES for oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate is N#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NC(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate?
The InChIKey is TZECARSPZCFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c26-19-11-17(10-18-13-28-32-21(18)19)23-22(16-4-2-1-3-5-16)30-24(20(12-27)29-23)31-25(33)35-14-15-6-8-34-9-7-15/h1-5,10-11,13,15H,6-9,14H2,(H,28,32)(H,30,31,33).
What are the key properties of oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate?
oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate has a molecular weight of 488.94 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]carbamate is sourced from PubChem (CID 137431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).