(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C27H30F4N6O4 — CID 166870255

IUPAC(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C27H30F4N6O4/c1-5-17(39)35-6-7-36-14(10-35)12-41-23-18(25(36)40)24(37-11-15(38)9-26(37,3)4)34-22(20(23)28)21-19(27(29,30)31)13(2)8-16(32)33-21/h5,8,14-15,38H,1,6-7,9-12H2,2-4H3,(H2,32,33)/t14-,15?/m1/s1
InChIKeyZMNFIUSWWJYKLG-GICMACPYSA-N
MW578.57 g/mol
LogP2.77
Rot. Bonds3

About (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870255) has the molecular formula C27H30F4N6O4 and a molecular weight of 578.57 g/mol. Its IUPAC name is (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870255
Molecular FormulaC27H30F4N6O4
Molecular Weight578.57 g/mol
Exact Mass578.23
IUPAC Name(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C27H30F4N6O4/c1-5-17(39)35-6-7-36-14(10-35)12-41-23-18(25(36)40)24(37-11-15(38)9-26(37,3)4)34-22(20(23)28)21-19(27(29,30)31)13(2)8-16(32)33-21/h5,8,14-15,38H,1,6-7,9-12H2,2-4H3,(H2,32,33)/t14-,15?/m1/s1
InChIKeyZMNFIUSWWJYKLG-GICMACPYSA-N
XLogP2.77
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Related Compounds

(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820520
(11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870157
(11R)-4-(3-amino-2,2-dimethylpyrrolidin-1-yl)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869676
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[2,2-dimethyl-4-(methylamino)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870433
(11R)-6-(2-amino-6-fluorophenyl)-7-fluoro-4-(3-methoxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870092
(11R)-7-chloro-4-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870052
tert-butyl (11R)-6-chloro-7-fluoro-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869508
(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870649
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[(4R)-2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870251
(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870353
(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870276
(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
CID 166870797

Frequently Asked Questions

What is the IUPAC name of (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870255) is (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3OC[C@H]2C1.
What is the InChIKey of (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is ZMNFIUSWWJYKLG-GICMACPYSA-N. The full InChI is InChI=1S/C27H30F4N6O4/c1-5-17(39)35-6-7-36-14(10-35)12-41-23-18(25(36)40)24(37-11-15(38)9-26(37,3)4)34-22(20(23)28)21-19(27(29,30)31)13(2)8-16(32)33-21/h5,8,14-15,38H,1,6-7,9-12H2,2-4H3,(H2,32,33)/t14-,15?/m1/s1.
What are the key properties of (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 578.57 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).