[(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium

C26H24F2N5O2+ — CID 142404983

About [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium

[(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium (PubChem CID 142404983) has the molecular formula C26H24F2N5O2+ and a molecular weight of 476.51 g/mol. Its IUPAC name is [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium
• PubChem CID: 142404983
• Molecular Formula: C26H24F2N5O2+
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium
• SMILES: [H]/N=C(/C=C\C(C)=[NH2+])c1ccc(-c2cc(CNc3cnc([C@@H]4C[C@H]4C(=O)O)cn3)c(F)cc2F)cc1
• InChI: InChI=1S/C26H23F2N5O2/c1-14(29)2-7-23(30)16-5-3-15(4-6-16)18-8-17(21(27)10-22(18)28)11-32-25-13-31-24(12-33-25)19-9-20(19)26(34)35/h2-8,10,12-13,19-20,29-30H,9,11H2,1H3,(H,32,33)(H,34,35)/p+1/b7-2-,29-14?,30-23-/t19-,20-/m1/s1
• InChIKey: GHGAHPFUZKCHJC-GRMUDCAUSA-O
• XLogP: 3.37
• TPSA: 124.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium?

The IUPAC name of [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium (CID 142404983) is [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium.

What is the SMILES notation for [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium?

The canonical SMILES for [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium is [H]/N=C(/C=C\C(C)=[NH2+])c1ccc(-c2cc(CNc3cnc([C@@H]4C[C@H]4C(=O)O)cn3)c(F)cc2F)cc1.

What is the InChIKey of [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium?

The InChIKey is GHGAHPFUZKCHJC-GRMUDCAUSA-O. The full InChI is InChI=1S/C26H23F2N5O2/c1-14(29)2-7-23(30)16-5-3-15(4-6-16)18-8-17(21(27)10-22(18)28)11-32-25-13-31-24(12-33-25)19-9-20(19)26(34)35/h2-8,10,12-13,19-20,29-30H,9,11H2,1H3,(H,32,33)(H,34,35)/p+1/b7-2-,29-14?,30-23-/t19-,20-/m1/s1.

What are the key properties of [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium?

[(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium has a molecular weight of 476.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium is sourced from PubChem (CID 142404983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).