N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane

C28H33F3N6O2 — CID 162764793

IUPACN-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccc(NC(=O)N2CCCC2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30N6O2.C2H3F3/c1-18-4-5-21(29-26(33)32-8-2-3-9-32)17-22(18)20-14-23(19-6-7-28-24(27)15-19)30-25(16-20)31-10-12-34-13-11-31;1-2(3,4)5/h4-7,14-17H,2-3,8-13H2,1H3,(H2,27,28)(H,29,33);1H3
InChIKeyQCMSRNLWEMKCLV-UHFFFAOYSA-N
MW542.61 g/mol
LogP5.73
Rot. Bonds4

About N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane

N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane (PubChem CID 162764793) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
PubChem CID162764793
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC NameN-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccc(NC(=O)N2CCCC2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30N6O2.C2H3F3/c1-18-4-5-21(29-26(33)32-8-2-3-9-32)17-22(18)20-14-23(19-6-7-28-24(27)15-19)30-25(16-20)31-10-12-34-13-11-31;1-2(3,4)5/h4-7,14-17H,2-3,8-13H2,1H3,(H2,27,28)(H,29,33);1H3
InChIKeyQCMSRNLWEMKCLV-UHFFFAOYSA-N
XLogP5.73
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
Exarafenib
CID 156297592
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
7-methyl-4-(3-(2-morpholinopyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317258
2-morpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783403

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
The IUPAC name of N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane (CID 162764793) is N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane.
What is the SMILES notation for N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
The canonical SMILES for N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane is CC(F)(F)F.Cc1ccc(NC(=O)N2CCCC2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
The InChIKey is QCMSRNLWEMKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C2H3F3/c1-18-4-5-21(29-26(33)32-8-2-3-9-32)17-22(18)20-14-23(19-6-7-28-24(27)15-19)30-25(16-20)31-10-12-34-13-11-31;1-2(3,4)5/h4-7,14-17H,2-3,8-13H2,1H3,(H2,27,28)(H,29,33);1H3.
What are the key properties of N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane has a molecular weight of 542.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane is sourced from PubChem (CID 162764793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).