N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide

C28H33F2N5O6 — CID 176994106

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide
SMILESCC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3cc(F)c(C(=O)NC(O)(O)O)cc23)c(F)c1
InChIInChI=1S/C20H18F2N2O5.C8H15N3O/c1-3-11-6-10(2)18(15(22)7-11)29-17-4-5-23-16-9-14(21)12(8-13(16)17)19(25)24-20(26,27)28;1-8(2,3)11-5-7(4-9)10-6-12/h4-9,26-28H,3H2,1-2H3,(H,24,25);4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+
InChIKeyPJGKHDMIFRIPHL-HIZNKOGOSA-N
MW573.60 g/mol
LogP2.90
Rot. Bonds8

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide (PubChem CID 176994106) has the molecular formula C28H33F2N5O6 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide
PubChem CID176994106
Molecular FormulaC28H33F2N5O6
Molecular Weight573.60 g/mol
Exact Mass573.24
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide
SMILESCC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3cc(F)c(C(=O)NC(O)(O)O)cc23)c(F)c1
InChIInChI=1S/C20H18F2N2O5.C8H15N3O/c1-3-11-6-10(2)18(15(22)7-11)29-17-4-5-23-16-9-14(21)12(8-13(16)17)19(25)24-20(26,27)28;1-8(2,3)11-5-7(4-9)10-6-12/h4-9,26-28H,3H2,1-2H3,(H,24,25);4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+
InChIKeyPJGKHDMIFRIPHL-HIZNKOGOSA-N
XLogP2.90
TPSA179.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 176994101
CID 176994101
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;[4-(4-ethyl-5-fluoro-2-methylphenoxy)quinolin-6-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 171646136
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171645403
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 178094043
4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide
CID 171645434
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
CID 171645771
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
CID 174367350
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171646223
N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide
CID 174371155
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one
CID 171645719

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide (CID 176994106) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide is CC(C)(C)/N=C/C(=C\N)NC=O.CCc1cc(C)c(Oc2ccnc3cc(F)c(C(=O)NC(O)(O)O)cc23)c(F)c1.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide?
The InChIKey is PJGKHDMIFRIPHL-HIZNKOGOSA-N. The full InChI is InChI=1S/C20H18F2N2O5.C8H15N3O/c1-3-11-6-10(2)18(15(22)7-11)29-17-4-5-23-16-9-14(21)12(8-13(16)17)19(25)24-20(26,27)28;1-8(2,3)11-5-7(4-9)10-6-12/h4-9,26-28H,3H2,1-2H3,(H,24,25);4-6H,9H2,1-3H3,(H,10,12)/b;7-4+,11-5+.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 2.90, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide is sourced from PubChem (CID 176994106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).