N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H34F3N5O2 — CID 164709635

IUPACN-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(C2CCNC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36)
InChIKeyGBUDJLHYAQCQFS-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.78
Rot. Bonds5

About N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164709635) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID164709635
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC NameN-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(C2CCNC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36)
InChIKeyGBUDJLHYAQCQFS-UHFFFAOYSA-N
XLogP4.78
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-[2-morpholin-4-yl-6-[(3R)-pyrrolidin-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160895
N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468212
(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764852
(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764742
(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-piperidin-3-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 167540727
(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 159144908
N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164709617
N-[3-[2-(2-hydroxypropylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 166758628
(3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764901
N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468113
N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164709641
(3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764933

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164709635) is N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(C2CCNC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GBUDJLHYAQCQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36).
What are the key properties of N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164709635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).