N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C21H22F3N7O2 — CID 121272024

About N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121272024) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 121272024
• Molecular Formula: C21H22F3N7O2
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• SMILES: CN(CCF)C(=O)C(CC(F)F)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N
• InChI: InChI=1S/C21H22F3N7O2/c1-31(5-4-22)21(33)15(7-18(23)24)29-14-6-13(9-26-16(14)8-25)17-10-28-19(11-27-17)30-20(32)12-2-3-12/h6,9-12,15,18,29H,2-5,7H2,1H3,(H,28,30,32)
• InChIKey: DRUDLQBOSHTJMH-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121272024) is N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is CN(CCF)C(=O)C(CC(F)F)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N.

What is the InChIKey of N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The InChIKey is DRUDLQBOSHTJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-31(5-4-22)21(33)15(7-18(23)24)29-14-6-13(9-26-16(14)8-25)17-10-28-19(11-27-17)30-20(32)12-2-3-12/h6,9-12,15,18,29H,2-5,7H2,1H3,(H,28,30,32).

What are the key properties of N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 461.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-cyano-5-[[4,4-difluoro-1-[2-fluoroethyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).