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

C29H32F5N5O2 — CID 162764815

IUPACN-[3-[2-[2-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H29F2N5O2.C2H3F3/c1-18-4-5-21(31-27(35)34-8-2-3-9-34)17-22(18)20-15-23(19-6-7-30-24(14-19)26(28)29)32-25(16-20)33-10-12-36-13-11-33;1-2(3,4)5/h4-7,14-17,26H,2-3,8-13H2,1H3,(H,31,35);1H3
InChIKeyZDGKPNFQQSCVIS-UHFFFAOYSA-N
MW577.60 g/mol
LogP7.09
Rot. Bonds5

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

N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane (PubChem CID 162764815) has the molecular formula C29H32F5N5O2 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
PubChem CID162764815
Molecular FormulaC29H32F5N5O2
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC NameN-[3-[2-[2-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H29F2N5O2.C2H3F3/c1-18-4-5-21(31-27(35)34-8-2-3-9-34)17-22(18)20-15-23(19-6-7-30-24(14-19)26(28)29)32-25(16-20)33-10-12-36-13-11-33;1-2(3,4)5/h4-7,14-17,26H,2-3,8-13H2,1H3,(H,31,35);1H3
InChIKeyZDGKPNFQQSCVIS-UHFFFAOYSA-N
XLogP7.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
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
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
1-ethyl-3-(4-(4-morpholino-6-(pyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239206
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-(2-propan-2-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 59244266
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3-phenylimidazolidin-2-one
CID 59507806

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane (CID 162764815) is N-[3-[2-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
The InChIKey is ZDGKPNFQQSCVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2.C2H3F3/c1-18-4-5-21(31-27(35)34-8-2-3-9-34)17-22(18)20-15-23(19-6-7-30-24(14-19)26(28)29)32-25(16-20)33-10-12-36-13-11-33;1-2(3,4)5/h4-7,14-17,26H,2-3,8-13H2,1H3,(H,31,35);1H3.
What are the key properties of N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane?
N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane has a molecular weight of 577.60 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane is sourced from PubChem (CID 162764815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).