N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide

C20H18ClFIN5O2 — CID 137310411

IUPACN-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide
SMILESCO/C(=C/NCc1ccc(F)c(Cl)c1)C(=O)N/C(I)=N/c1cc2[nH]ncc2cc1C
InChIInChI=1S/C20H18ClFIN5O2/c1-11-5-13-9-25-28-17(13)7-16(11)26-20(23)27-19(29)18(30-2)10-24-8-12-3-4-15(22)14(21)6-12/h3-7,9-10,24H,8H2,1-2H3,(H,25,28)(H,26,27,29)/b18-10+
InChIKeyGOXJEOKYWYMHQV-VCHYOVAHSA-N
MW541.75 g/mol
LogP4.48
Rot. Bonds6

About N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide

N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide (PubChem CID 137310411) has the molecular formula C20H18ClFIN5O2 and a molecular weight of 541.75 g/mol. Its IUPAC name is N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide.

Molecular Properties

Compound NameN-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide
PubChem CID137310411
Molecular FormulaC20H18ClFIN5O2
Molecular Weight541.75 g/mol
Exact Mass541.02
IUPAC NameN-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide
SMILESCO/C(=C/NCc1ccc(F)c(Cl)c1)C(=O)N/C(I)=N/c1cc2[nH]ncc2cc1C
InChIInChI=1S/C20H18ClFIN5O2/c1-11-5-13-9-25-28-17(13)7-16(11)26-20(23)27-19(29)18(30-2)10-24-8-12-3-4-15(22)14(21)6-12/h3-7,9-10,24H,8H2,1-2H3,(H,25,28)(H,26,27,29)/b18-10+
InChIKeyGOXJEOKYWYMHQV-VCHYOVAHSA-N
XLogP4.48
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.75
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134290476
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134290609
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291075
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291215
1-[(3-chlorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134290446
1-benzyl-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291274

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide?
The IUPAC name of N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide (CID 137310411) is N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide.
What is the SMILES notation for N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide?
The canonical SMILES for N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide is CO/C(=C/NCc1ccc(F)c(Cl)c1)C(=O)N/C(I)=N/c1cc2[nH]ncc2cc1C.
What is the InChIKey of N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide?
The InChIKey is GOXJEOKYWYMHQV-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H18ClFIN5O2/c1-11-5-13-9-25-28-17(13)7-16(11)26-20(23)27-19(29)18(30-2)10-24-8-12-3-4-15(22)14(21)6-12/h3-7,9-10,24H,8H2,1-2H3,(H,25,28)(H,26,27,29)/b18-10+.
What are the key properties of N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide?
N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide has a molecular weight of 541.75 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyprop-2-enoyl]-N'-(5-methyl-1H-indazol-6-yl)carbamimidoyl iodide is sourced from PubChem (CID 137310411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).