6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide

About 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide

6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide (PubChem CID 170307692) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name	6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide
PubChem CID	170307692
Molecular Formula	C27H36FN7O3
Molecular Weight	525.63 g/mol
Exact Mass	525.29
IUPAC Name	6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide
SMILES	CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN3CC(F)C3)c2)nc1C
InChI	InChI=1S/C27H36FN7O3/c1-5-22-17(2)31-26(24(33-22)25(29)37)32-21-9-6-8-19(14-21)11-12-30-27(38)18(3)34(4)23(36)10-7-13-35-15-20(28)16-35/h6-10,14,18,20H,5,11-13,15-16H2,1-4H3,(H2,29,37)(H,30,38)(H,31,32)/b10-7+/t18-/m0/s1
InChIKey	WPWSYVSFEVUCBD-HKMNZKMDSA-N
XLogP	1.91
TPSA	133.55 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide (CID 170307692) is 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN3CC(F)C3)c2)nc1C.

What is the InChIKey of 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide?

The InChIKey is WPWSYVSFEVUCBD-HKMNZKMDSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-5-22-17(2)31-26(24(33-22)25(29)37)32-21-9-6-8-19(14-21)11-12-30-27(38)18(3)34(4)23(36)10-7-13-35-15-20(28)16-35/h6-10,14,18,20H,5,11-13,15-16H2,1-4H3,(H2,29,37)(H,30,38)(H,31,32)/b10-7+/t18-/m0/s1.

What are the key properties of 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide?

6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 170307692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).