2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide

C36H42F5N5O3 — CID 169234173

IUPAC2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide
SMILESCC1CC(F)(F)C1.CC=C(NCCc1cc2c(c(-c3cc(F)c(F)cc3F)n1)OCC2C)c1cc(/C=N/C2CC2)c(N)c(OC)c1.NC=O
InChIInChI=1S/C30H31F3N4O2.C5H8F2.CH3NO/c1-4-26(17-9-18(14-36-19-5-6-19)28(34)27(10-17)38-3)35-8-7-20-11-21-16(2)15-39-30(21)29(37-20)22-12-24(32)25(33)13-23(22)31;1-4-2-5(6,7)3-4;2-1-3/h4,9-14,16,19,35H,5-8,15,34H2,1-3H3;4H,2-3H2,1H3;1H,(H2,2,3)/b26-4?,36-14+;;
InChIKeyNUTMBAWTKWVPIV-IKTSKMCVSA-N
MW687.75 g/mol
LogP7.18
Rot. Bonds9

About 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide

2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide (PubChem CID 169234173) has the molecular formula C36H42F5N5O3 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide.

Molecular Properties

Compound Name2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide
PubChem CID169234173
Molecular FormulaC36H42F5N5O3
Molecular Weight687.75 g/mol
Exact Mass687.32
IUPAC Name2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide
SMILESCC1CC(F)(F)C1.CC=C(NCCc1cc2c(c(-c3cc(F)c(F)cc3F)n1)OCC2C)c1cc(/C=N/C2CC2)c(N)c(OC)c1.NC=O
InChIInChI=1S/C30H31F3N4O2.C5H8F2.CH3NO/c1-4-26(17-9-18(14-36-19-5-6-19)28(34)27(10-17)38-3)35-8-7-20-11-21-16(2)15-39-30(21)29(37-20)22-12-24(32)25(33)13-23(22)31;1-4-2-5(6,7)3-4;2-1-3/h4,9-14,16,19,35H,5-8,15,34H2,1-3H3;4H,2-3H2,1H3;1H,(H2,2,3)/b26-4?,36-14+;;
InChIKeyNUTMBAWTKWVPIV-IKTSKMCVSA-N
XLogP7.18
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide
CID 139332046
4-amino-N-[2-[(3R)-3-(2-aminocyclopropyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]butyl]-3-methoxy-5-(methyliminomethyl)benzamide
CID 156235908
acetamide;1-(cyclopropylmethyl)-2,4-dimethylbenzene;methane;methylcyclopropane;(Z)-N-[2-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]prop-1-en-1-amine
CID 156717992
4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-formyl-5-methoxybenzamide
CID 156809834
4-amino-N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-formyl-5-methoxybenzamide
CID 156809857
4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide
CID 156809866
N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
CID 156809885
N-[2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
CID 156809913
4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide
CID 156809937
N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
CID 156809945
3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane
CID 156809971

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide?
The IUPAC name of 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide (CID 169234173) is 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide.
What is the SMILES notation for 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide?
The canonical SMILES for 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide is CC1CC(F)(F)C1.CC=C(NCCc1cc2c(c(-c3cc(F)c(F)cc3F)n1)OCC2C)c1cc(/C=N/C2CC2)c(N)c(OC)c1.NC=O.
What is the InChIKey of 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide?
The InChIKey is NUTMBAWTKWVPIV-IKTSKMCVSA-N. The full InChI is InChI=1S/C30H31F3N4O2.C5H8F2.CH3NO/c1-4-26(17-9-18(14-36-19-5-6-19)28(34)27(10-17)38-3)35-8-7-20-11-21-16(2)15-39-30(21)29(37-20)22-12-24(32)25(33)13-23(22)31;1-4-2-5(6,7)3-4;2-1-3/h4,9-14,16,19,35H,5-8,15,34H2,1-3H3;4H,2-3H2,1H3;1H,(H2,2,3)/b26-4?,36-14+;;.
What are the key properties of 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide?
2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide has a molecular weight of 687.75 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropyliminomethyl)-6-methoxy-4-[1-[2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]aniline;1,1-difluoro-3-methylcyclobutane;formamide is sourced from PubChem (CID 169234173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).