N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C36H52F4N6O4 — CID 171638481

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.NCCOCCOCCNC=O
InChIInChI=1S/C27H30F4N4O.C7H16N2O3.C2H6/c1-18-9-10-24(26(14-18)36-3)32-12-5-6-19-15-20-22(33-23-11-13-34(2)16-21(23)28)7-4-8-25(20)35(19)17-27(29,30)31;8-1-3-11-5-6-12-4-2-9-7-10;1-2/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;7H,1-6,8H2,(H,9,10);1-2H3
InChIKeyFITCHNVMIZRBEG-UHFFFAOYSA-N
MW708.84 g/mol
LogP5.19
Rot. Bonds15

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 171638481) has the molecular formula C36H52F4N6O4 and a molecular weight of 708.84 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID171638481
Molecular FormulaC36H52F4N6O4
Molecular Weight708.84 g/mol
Exact Mass708.40
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.NCCOCCOCCNC=O
InChIInChI=1S/C27H30F4N4O.C7H16N2O3.C2H6/c1-18-9-10-24(26(14-18)36-3)32-12-5-6-19-15-20-22(33-23-11-13-34(2)16-21(23)28)7-4-8-25(20)35(19)17-27(29,30)31;8-1-3-11-5-6-12-4-2-9-7-10;1-2/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;7H,1-6,8H2,(H,9,10);1-2H3
InChIKeyFITCHNVMIZRBEG-UHFFFAOYSA-N
XLogP5.19
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294867
ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
CID 165372966
4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
CID 170246121
2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 170237372
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 162526203
N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane
CID 167626129
ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide
CID 177178324
4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 170597295
3-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
CID 171531682
5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide
CID 156712403
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 169077305
methyl (2S)-5-amino-2-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-5-oxopentanoate
CID 156712114

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 171638481) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CC.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.NCCOCCOCCNC=O.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is FITCHNVMIZRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O.C7H16N2O3.C2H6/c1-18-9-10-24(26(14-18)36-3)32-12-5-6-19-15-20-22(33-23-11-13-34(2)16-21(23)28)7-4-8-25(20)35(19)17-27(29,30)31;8-1-3-11-5-6-12-4-2-9-7-10;1-2/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;7H,1-6,8H2,(H,9,10);1-2H3.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 708.84 g/mol, XLogP of 5.19, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 171638481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).