(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide

C28H30ClFN6O2 — CID 144854117

IUPAC(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCc1c(NC(=O)/C=C/CN2CCCC2)c[nH]c1C(=N/c1ccc(OCc2cccc(F)c2)c(Cl)c1)/N=C/N
InChIInChI=1S/C28H30ClFN6O2/c1-19-24(35-26(37)8-5-13-36-11-2-3-12-36)16-32-27(19)28(33-18-31)34-22-9-10-25(23(29)15-22)38-17-20-6-4-7-21(30)14-20/h4-10,14-16,18,32H,2-3,11-13,17H2,1H3,(H,35,37)(H2,31,33,34)/b8-5+
InChIKeyHVAYAWJHYYPYDH-VMPITWQZSA-N
MW537.04 g/mol
LogP5.35
Rot. Bonds9

About (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 144854117) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID144854117
Molecular FormulaC28H30ClFN6O2
Molecular Weight537.04 g/mol
Exact Mass536.21
IUPAC Name(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCc1c(NC(=O)/C=C/CN2CCCC2)c[nH]c1C(=N/c1ccc(OCc2cccc(F)c2)c(Cl)c1)/N=C/N
InChIInChI=1S/C28H30ClFN6O2/c1-19-24(35-26(37)8-5-13-36-11-2-3-12-36)16-32-27(19)28(33-18-31)34-22-9-10-25(23(29)15-22)38-17-20-6-4-7-21(30)14-20/h4-10,14-16,18,32H,2-3,11-13,17H2,1H3,(H,35,37)(H2,31,33,34)/b8-5+
InChIKeyHVAYAWJHYYPYDH-VMPITWQZSA-N
XLogP5.35
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide (CID 144854117) is (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide is Cc1c(NC(=O)/C=C/CN2CCCC2)c[nH]c1C(=N/c1ccc(OCc2cccc(F)c2)c(Cl)c1)/N=C/N.
What is the InChIKey of (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is HVAYAWJHYYPYDH-VMPITWQZSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c1-19-24(35-26(37)8-5-13-36-11-2-3-12-36)16-32-27(19)28(33-18-31)34-22-9-10-25(23(29)15-22)38-17-20-6-4-7-21(30)14-20/h4-10,14-16,18,32H,2-3,11-13,17H2,1H3,(H,35,37)(H2,31,33,34)/b8-5+.
What are the key properties of (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 537.04 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 144854117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).