N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

C26H32F3N5O3 — CID 162764807

IUPACN,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C26H32F3N5O3/c1-17-4-5-20(30-25(36)34-7-6-18(16-34)15-26(27,28)29)14-21(17)19-12-22(24(35)32(2)3)31-23(13-19)33-8-10-37-11-9-33/h4-5,12-14,18H,6-11,15-16H2,1-3H3,(H,30,36)/t18-/m0/s1
InChIKeyUGGCOWKEKUABFR-SFHVURJKSA-N
MW519.57 g/mol
LogP4.40
Rot. Bonds5

About N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 162764807) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
PubChem CID162764807
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC NameN,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C26H32F3N5O3/c1-17-4-5-20(30-25(36)34-7-6-18(16-34)15-26(27,28)29)14-21(17)19-12-22(24(35)32(2)3)31-23(13-19)33-8-10-37-11-9-33/h4-5,12-14,18H,6-11,15-16H2,1-3H3,(H,30,36)/t18-/m0/s1
InChIKeyUGGCOWKEKUABFR-SFHVURJKSA-N
XLogP4.40
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The IUPAC name of N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (CID 162764807) is N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The InChIKey is UGGCOWKEKUABFR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-17-4-5-20(30-25(36)34-7-6-18(16-34)15-26(27,28)29)14-21(17)19-12-22(24(35)32(2)3)31-23(13-19)33-8-10-37-11-9-33/h4-5,12-14,18H,6-11,15-16H2,1-3H3,(H,30,36)/t18-/m0/s1.
What are the key properties of N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 162764807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).