N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide

C21H19BrF2N6O3 — CID 136651556

IUPACN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1cccc(F)c1F
InChIInChI=1S/C21H19BrF2N6O3/c1-33-16-8-7-14(22)11-13(16)6-10-18(32)28-21(26)30-29-20(25)27-17(31)9-5-12-3-2-4-15(23)19(12)24/h2-11H,1H3,(H3,25,27,29,31)(H3,26,28,30,32)
InChIKeyWQNUGEQWAPRLDM-UHFFFAOYSA-N
MW521.32 g/mol
LogP2.24
Rot. Bonds6

About N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide

N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide (PubChem CID 136651556) has the molecular formula C21H19BrF2N6O3 and a molecular weight of 521.32 g/mol. Its IUPAC name is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
PubChem CID136651556
Molecular FormulaC21H19BrF2N6O3
Molecular Weight521.32 g/mol
Exact Mass520.07
IUPAC NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1cccc(F)c1F
InChIInChI=1S/C21H19BrF2N6O3/c1-33-16-8-7-14(22)11-13(16)6-10-18(32)28-21(26)30-29-20(25)27-17(31)9-5-12-3-2-4-15(23)19(12)24/h2-11H,1H3,(H3,25,27,29,31)(H3,26,28,30,32)
InChIKeyWQNUGEQWAPRLDM-UHFFFAOYSA-N
XLogP2.24
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.32
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide?
The IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide (CID 136651556) is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1cccc(F)c1F.
What is the InChIKey of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide?
The InChIKey is WQNUGEQWAPRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N6O3/c1-33-16-8-7-14(22)11-13(16)6-10-18(32)28-21(26)30-29-20(25)27-17(31)9-5-12-3-2-4-15(23)19(12)24/h2-11H,1H3,(H3,25,27,29,31)(H3,26,28,30,32).
What are the key properties of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide?
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide has a molecular weight of 521.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 136651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).