(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane

C56H76F6N10O5 — CID 160933247

IUPAC(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
SMILESCCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.COc1ccc(CN(C)c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N)n2)cc1
InChIInChI=1S/C28H32F3N5O2.C20H24F3N5O.2C4H10O/c1-18-4-7-22(33-27(37)36-11-10-20(17-36)15-28(29,30)31)14-24(18)21-12-25(32)34-26(13-21)35(2)16-19-5-8-23(38-3)9-6-19;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;2*1-3-5-4-2/h4-9,12-14,20H,10-11,15-17H2,1-3H3,(H2,32,34)(H,33,37);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);2*3-4H2,1-2H3/t20-;13-;;/m00../s1
InChIKeySTNOICZBNMYGPD-JVQMCQLVSA-N
MW1083.28 g/mol
LogP12.66
Rot. Bonds15

About (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane

(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane (PubChem CID 160933247) has the molecular formula C56H76F6N10O5 and a molecular weight of 1083.28 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane.

Molecular Properties

Compound Name(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
PubChem CID160933247
Molecular FormulaC56H76F6N10O5
Molecular Weight1083.28 g/mol
Exact Mass1082.59
IUPAC Name(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
SMILESCCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.COc1ccc(CN(C)c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N)n2)cc1
InChIInChI=1S/C28H32F3N5O2.C20H24F3N5O.2C4H10O/c1-18-4-7-22(33-27(37)36-11-10-20(17-36)15-28(29,30)31)14-24(18)21-12-25(32)34-26(13-21)35(2)16-19-5-8-23(38-3)9-6-19;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;2*1-3-5-4-2/h4-9,12-14,20H,10-11,15-17H2,1-3H3,(H2,32,34)(H,33,37);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);2*3-4H2,1-2H3/t20-;13-;;/m00../s1
InChIKeySTNOICZBNMYGPD-JVQMCQLVSA-N
XLogP12.66
TPSA185.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.28
LogP ≤ 512.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane with MolForge

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Related Compounds

(3S)-N-[3-[2-[(2R)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160445
(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160689
1-(4,4-Difluorocyclohexyl)-3-[2-fluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-2-methyl-1,6-naphthyridin-3-yl]-4-methylphenyl]urea
CID 89827761
N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160429
(3R)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160444
(3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160446
(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
CID 155160448
(3R)-N-[3-[2-[(2R)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160451
(3S)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
CID 155160452
(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160595
N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-4-(trifluoromethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 155160607
(3R)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160688

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The IUPAC name of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane (CID 160933247) is (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane.
What is the SMILES notation for (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The canonical SMILES for (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane is CCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.COc1ccc(CN(C)c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N)n2)cc1.
What is the InChIKey of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The InChIKey is STNOICZBNMYGPD-JVQMCQLVSA-N. The full InChI is InChI=1S/C28H32F3N5O2.C20H24F3N5O.2C4H10O/c1-18-4-7-22(33-27(37)36-11-10-20(17-36)15-28(29,30)31)14-24(18)21-12-25(32)34-26(13-21)35(2)16-19-5-8-23(38-3)9-6-19;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;2*1-3-5-4-2/h4-9,12-14,20H,10-11,15-17H2,1-3H3,(H2,32,34)(H,33,37);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);2*3-4H2,1-2H3/t20-;13-;;/m00../s1.
What are the key properties of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane has a molecular weight of 1083.28 g/mol, XLogP of 12.66, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane is sourced from PubChem (CID 160933247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).