(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide

C27H34FN7O — CID 89271519

IUPAC(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide
SMILESCC/N=C(Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)\C(/C=N/N1CCC[C@H]1COC)=C(/C)N
InChIInChI=1S/C27H34FN7O/c1-4-30-27(25(19(2)29)16-32-34-12-6-9-24(34)18-36-3)33-23-10-11-26-21(14-23)15-31-35(26)17-20-7-5-8-22(28)13-20/h5,7-8,10-11,13-16,24H,4,6,9,12,17-18,29H2,1-3H3,(H,30,33)/b25-19+,32-16+/t24-/m0/s1
InChIKeyCNMJUYFXBHPHIZ-REYHSNTMSA-N
MW491.62 g/mol
LogP4.38
Rot. Bonds9

About (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide

(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide (PubChem CID 89271519) has the molecular formula C27H34FN7O and a molecular weight of 491.62 g/mol. Its IUPAC name is (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide
PubChem CID89271519
Molecular FormulaC27H34FN7O
Molecular Weight491.62 g/mol
Exact Mass491.28
IUPAC Name(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide
SMILESCC/N=C(Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)\C(/C=N/N1CCC[C@H]1COC)=C(/C)N
InChIInChI=1S/C27H34FN7O/c1-4-30-27(25(19(2)29)16-32-34-12-6-9-24(34)18-36-3)33-23-10-11-26-21(14-23)15-31-35(26)17-20-7-5-8-22(28)13-20/h5,7-8,10-11,13-16,24H,4,6,9,12,17-18,29H2,1-3H3,(H,30,33)/b25-19+,32-16+/t24-/m0/s1
InChIKeyCNMJUYFXBHPHIZ-REYHSNTMSA-N
XLogP4.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide?
The IUPAC name of (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide (CID 89271519) is (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide.
What is the SMILES notation for (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide?
The canonical SMILES for (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide is CC/N=C(Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)\C(/C=N/N1CCC[C@H]1COC)=C(/C)N.
What is the InChIKey of (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide?
The InChIKey is CNMJUYFXBHPHIZ-REYHSNTMSA-N. The full InChI is InChI=1S/C27H34FN7O/c1-4-30-27(25(19(2)29)16-32-34-12-6-9-24(34)18-36-3)33-23-10-11-26-21(14-23)15-31-35(26)17-20-7-5-8-22(28)13-20/h5,7-8,10-11,13-16,24H,4,6,9,12,17-18,29H2,1-3H3,(H,30,33)/b25-19+,32-16+/t24-/m0/s1.
What are the key properties of (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide?
(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide has a molecular weight of 491.62 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide is sourced from PubChem (CID 89271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).