(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one

C31H34F3N7O2 — CID 168890845

IUPAC(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@@H](Cc2cc(C)cc(N4CC(NC)C4)n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C31H34F3N7O2/c1-5-41-16-26(30(38-41)31(32,33)34)24-10-20(13-39-7-6-36-19(39)3)11-25-28(42)21(17-43-29(24)25)12-22-8-18(2)9-27(37-22)40-14-23(15-40)35-4/h6-11,16,21,23,35H,5,12-15,17H2,1-4H3/t21-/m1/s1
InChIKeyDAVZSNMGZWJVHW-OAQYLSRUSA-N
MW593.65 g/mol
LogP4.69
Rot. Bonds8

About (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one

(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one (PubChem CID 168890845) has the molecular formula C31H34F3N7O2 and a molecular weight of 593.65 g/mol. Its IUPAC name is (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
PubChem CID168890845
Molecular FormulaC31H34F3N7O2
Molecular Weight593.65 g/mol
Exact Mass593.27
IUPAC Name(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@@H](Cc2cc(C)cc(N4CC(NC)C4)n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C31H34F3N7O2/c1-5-41-16-26(30(38-41)31(32,33)34)24-10-20(13-39-7-6-36-19(39)3)11-25-28(42)21(17-43-29(24)25)12-22-8-18(2)9-27(37-22)40-14-23(15-40)35-4/h6-11,16,21,23,35H,5,12-15,17H2,1-4H3/t21-/m1/s1
InChIKeyDAVZSNMGZWJVHW-OAQYLSRUSA-N
XLogP4.69
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
CID 168890909
tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 168890926
butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
CID 168891005
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579246
2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382297
butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate
CID 168890817
tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 168890986
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382340
tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579252
2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314275

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one (CID 168890845) is (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one is CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@@H](Cc2cc(C)cc(N4CC(NC)C4)n2)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one?
The InChIKey is DAVZSNMGZWJVHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34F3N7O2/c1-5-41-16-26(30(38-41)31(32,33)34)24-10-20(13-39-7-6-36-19(39)3)11-25-28(42)21(17-43-29(24)25)12-22-8-18(2)9-27(37-22)40-14-23(15-40)35-4/h6-11,16,21,23,35H,5,12-15,17H2,1-4H3/t21-/m1/s1.
What are the key properties of (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one?
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one has a molecular weight of 593.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 168890845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).