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

C33H41F5N4O2 — CID 156809913

IUPACN-[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
SMILESC/N=C/c1cc(C)ccc1N.CC.CC.O=CNCC(c1cc2c(c(-c3ccc(F)c(F)c3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H17F5N2O2.C9H12N2.2C2H6/c21-15-4-3-11(5-16(15)22)18-19-12(14(8-29-19)20(23,24)25)6-17(27-18)13(7-26-9-28)10-1-2-10;1-7-3-4-9(10)8(5-7)6-11-2;2*1-2/h3-6,9-10,13-14H,1-2,7-8H2,(H,26,28);3-6H,10H2,1-2H3;2*1-2H3/b;11-6+;;
InChIKeyAEKNYVVLTBKOEP-OQBXMDTCSA-N
MW620.71 g/mol
LogP7.98
Rot. Bonds7

About 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

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 (PubChem CID 156809913) has the molecular formula C33H41F5N4O2 and a molecular weight of 620.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID156809913
Molecular FormulaC33H41F5N4O2
Molecular Weight620.71 g/mol
Exact Mass620.31
IUPAC NameN-[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
SMILESC/N=C/c1cc(C)ccc1N.CC.CC.O=CNCC(c1cc2c(c(-c3ccc(F)c(F)c3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H17F5N2O2.C9H12N2.2C2H6/c21-15-4-3-11(5-16(15)22)18-19-12(14(8-29-19)20(23,24)25)6-17(27-18)13(7-26-9-28)10-1-2-10;1-7-3-4-9(10)8(5-7)6-11-2;2*1-2/h3-6,9-10,13-14H,1-2,7-8H2,(H,26,28);3-6H,10H2,1-2H3;2*1-2H3/b;11-6+;;
InChIKeyAEKNYVVLTBKOEP-OQBXMDTCSA-N
XLogP7.98
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[5-(4-fluorophenyl)-2-methyl-7-prop-1-en-2-yl-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122501539
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122503457
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122503461
4-cyclopropyloxy-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]cyclohexa-1,3-diene-1-carboxamide
CID 123271054
N-[3-[(1R)-1-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]ethyl]-2-methyl-4-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 140682539
N-[2-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 140682543
[2-[3-[(3-Fluorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715612
[2-[3-[(4-Fluorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715647
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium
CID 145043228
tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate
CID 145145895
3,3,3-Trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propan-1-amine
CID 148974588
(3R)-5-[(2R)-3-[(4-amino-3-ethanimidoylbenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156235827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/c1cc(C)ccc1N.CC.CC.O=CNCC(c1cc2c(c(-c3ccc(F)c(F)c3)n1)OCC2C(F)(F)F)C1CC1.
What is the InChIKey of 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?
The InChIKey is AEKNYVVLTBKOEP-OQBXMDTCSA-N. The full InChI is InChI=1S/C20H17F5N2O2.C9H12N2.2C2H6/c21-15-4-3-11(5-16(15)22)18-19-12(14(8-29-19)20(23,24)25)6-17(27-18)13(7-26-9-28)10-1-2-10;1-7-3-4-9(10)8(5-7)6-11-2;2*1-2/h3-6,9-10,13-14H,1-2,7-8H2,(H,26,28);3-6H,10H2,1-2H3;2*1-2H3/b;11-6+;;.
What are the key properties of 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?
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 has a molecular weight of 620.71 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156809913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).