3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile

C19H19Cl2FN4O2 — CID 71580313

IUPAC3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIInChI=1S/C19H19Cl2FN4O2/c1-11-6-12(8-23)7-14(20)17(11)25-18-19(27)26(9-16(21)24-18)15(13-2-3-13)10-28-5-4-22/h6-7,9,13,15H,2-5,10H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyMSXQPFBFHYBPFZ-HNNXBMFYSA-N
MW425.29 g/mol
LogP4.41
Rot. Bonds8

About 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile

3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile (PubChem CID 71580313) has the molecular formula C19H19Cl2FN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile
PubChem CID71580313
Molecular FormulaC19H19Cl2FN4O2
Molecular Weight425.29 g/mol
Exact Mass424.09
IUPAC Name3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIInChI=1S/C19H19Cl2FN4O2/c1-11-6-12(8-23)7-14(20)17(11)25-18-19(27)26(9-16(21)24-18)15(13-2-3-13)10-28-5-4-22/h6-7,9,13,15H,2-5,10H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyMSXQPFBFHYBPFZ-HNNXBMFYSA-N
XLogP4.41
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile?
The IUPAC name of 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile (CID 71580313) is 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile?
The canonical SMILES for 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile is Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O.
What is the InChIKey of 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile?
The InChIKey is MSXQPFBFHYBPFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2/c1-11-6-12(8-23)7-14(20)17(11)25-18-19(27)26(9-16(21)24-18)15(13-2-3-13)10-28-5-4-22/h6-7,9,13,15H,2-5,10H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile?
3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile has a molecular weight of 425.29 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-chloro-4-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-oxopyrazin-2-yl]amino]-5-methylbenzonitrile is sourced from PubChem (CID 71580313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).