2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide

C29H27ClF5N5O2 — CID 165395623

IUPAC2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide
SMILESC=C(NCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2F)C(F)(F)F)c1cc(Cl)c(N)c(/C=N/C2CC2)c1.NC=O
InChIInChI=1S/C28H24ClF5N4O.CH3NO/c1-14(16-8-17(11-37-19-6-7-19)25(35)22(29)9-16)36-12-21(28(32,33)34)24-10-20-23(31)13-39-27(20)26(38-24)15-2-4-18(30)5-3-15;2-1-3/h2-5,8-11,19,21,23,36H,1,6-7,12-13,35H2;1H,(H2,2,3)/b37-11+;
InChIKeyXRJUIPYQUVSLNQ-GMZFDKORSA-N
MW608.01 g/mol
LogP6.12
Rot. Bonds8

About 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide

2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide (PubChem CID 165395623) has the molecular formula C29H27ClF5N5O2 and a molecular weight of 608.01 g/mol. Its IUPAC name is 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide.

Molecular Properties

Compound Name2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide
PubChem CID165395623
Molecular FormulaC29H27ClF5N5O2
Molecular Weight608.01 g/mol
Exact Mass607.18
IUPAC Name2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide
SMILESC=C(NCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2F)C(F)(F)F)c1cc(Cl)c(N)c(/C=N/C2CC2)c1.NC=O
InChIInChI=1S/C28H24ClF5N4O.CH3NO/c1-14(16-8-17(11-37-19-6-7-19)25(35)22(29)9-16)36-12-21(28(32,33)34)24-10-20-23(31)13-39-27(20)26(38-24)15-2-4-18(30)5-3-15;2-1-3/h2-5,8-11,19,21,23,36H,1,6-7,12-13,35H2;1H,(H2,2,3)/b37-11+;
InChIKeyXRJUIPYQUVSLNQ-GMZFDKORSA-N
XLogP6.12
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(3-Chlorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715651
(3R)-5-[(1R)-2-[[4-amino-3-(methyliminomethyl)benzoyl]amino]-1-cyclopropylethyl]-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156236356
N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide
CID 156718009
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
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
4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide
CID 156809959
4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 156809968
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872491
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;N-[3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872755
4-[5-[3-[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-1,1,1-trifluoropropan-2-yl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-7-yl]-2-chlorobenzonitrile;formamide
CID 164910489
(3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910517

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide?
The IUPAC name of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide (CID 165395623) is 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide.
What is the SMILES notation for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide?
The canonical SMILES for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide is C=C(NCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2F)C(F)(F)F)c1cc(Cl)c(N)c(/C=N/C2CC2)c1.NC=O.
What is the InChIKey of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide?
The InChIKey is XRJUIPYQUVSLNQ-GMZFDKORSA-N. The full InChI is InChI=1S/C28H24ClF5N4O.CH3NO/c1-14(16-8-17(11-37-19-6-7-19)25(35)22(29)9-16)36-12-21(28(32,33)34)24-10-20-23(31)13-39-27(20)26(38-24)15-2-4-18(30)5-3-15;2-1-3/h2-5,8-11,19,21,23,36H,1,6-7,12-13,35H2;1H,(H2,2,3)/b37-11+;.
What are the key properties of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide?
2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide has a molecular weight of 608.01 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline;formamide is sourced from PubChem (CID 165395623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).