4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine

C30H42F3N7O4 — CID 169240734

IUPAC4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine
SMILESCN/C=C(\C)c1nc(CCNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)cc2c1OCC2(C)C.CNC(F)(F)F.NC=O
InChIInChI=1S/C27H35N5O3.C2H4F3N.CH3NO/c1-16(13-29-4)24-25-21(27(2,3)15-35-25)12-20(32-24)8-9-30-26(33)17-10-18(14-31-19-6-7-19)23(28)22(11-17)34-5;1-6-2(3,4)5;2-1-3/h10-14,19,29H,6-9,15,28H2,1-5H3,(H,30,33);6H,1H3;1H,(H2,2,3)/b16-13+,31-14+;;
InChIKeyLWIFSAYIFIDSCI-QTQUSZQKSA-N
MW621.71 g/mol
LogP3.30
Rot. Bonds9

About 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine

4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine (PubChem CID 169240734) has the molecular formula C30H42F3N7O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine.

Molecular Properties

Compound Name4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine
PubChem CID169240734
Molecular FormulaC30H42F3N7O4
Molecular Weight621.71 g/mol
Exact Mass621.33
IUPAC Name4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine
SMILESCN/C=C(\C)c1nc(CCNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)cc2c1OCC2(C)C.CNC(F)(F)F.NC=O
InChIInChI=1S/C27H35N5O3.C2H4F3N.CH3NO/c1-16(13-29-4)24-25-21(27(2,3)15-35-25)12-20(32-24)8-9-30-26(33)17-10-18(14-31-19-6-7-19)23(28)22(11-17)34-5;1-6-2(3,4)5;2-1-3/h10-14,19,29H,6-9,15,28H2,1-5H3,(H,30,33);6H,1H3;1H,(H2,2,3)/b16-13+,31-14+;;
InChIKeyLWIFSAYIFIDSCI-QTQUSZQKSA-N
XLogP3.30
TPSA165.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910558
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911127
(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241013
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169233954
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826477
4-cyclopropyloxy-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-3-methoxybenzamide;methanamine
CID 164911508
methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
CID 169233884
4-amino-N-[2-[7-(4-cyclopropyloxycyclohexa-1,3-dien-1-yl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-methoxy-5-(propyliminomethyl)benzamide;ethane;formaldehyde;methanamine
CID 164910658
4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
CID 169264829
6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide
CID 169265015
4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169265007
6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 169264848

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine?
The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine (CID 169240734) is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine.
What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine?
The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine is CN/C=C(\C)c1nc(CCNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)cc2c1OCC2(C)C.CNC(F)(F)F.NC=O.
What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine?
The InChIKey is LWIFSAYIFIDSCI-QTQUSZQKSA-N. The full InChI is InChI=1S/C27H35N5O3.C2H4F3N.CH3NO/c1-16(13-29-4)24-25-21(27(2,3)15-35-25)12-20(32-24)8-9-30-26(33)17-10-18(14-31-19-6-7-19)23(28)22(11-17)34-5;1-6-2(3,4)5;2-1-3/h10-14,19,29H,6-9,15,28H2,1-5H3,(H,30,33);6H,1H3;1H,(H2,2,3)/b16-13+,31-14+;;.
What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine?
4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine has a molecular weight of 621.71 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine is sourced from PubChem (CID 169240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).