(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C26H23F5N6O2 — CID 177333585

IUPAC(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H23F5N6O2/c1-10-19(26(29,30)31)14(5-15(32)20(10)27)22-21(28)17(12-6-33-9-34-7-12)18-24(36-22)39-11(2)23-16-4-3-13(35-16)8-37(23)25(18)38/h5-7,9,11,13,16,23,35H,3-4,8,32H2,1-2H3/t11-,13+,16-,23+/m0/s1
InChIKeyQMNHMEDKIRVMHE-VIYRKQRSSA-N
MW546.50 g/mol
LogP4.12
Rot. Bonds2

About (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333585) has the molecular formula C26H23F5N6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

Compound Name(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
PubChem CID177333585
Molecular FormulaC26H23F5N6O2
Molecular Weight546.50 g/mol
Exact Mass546.18
IUPAC Name(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H23F5N6O2/c1-10-19(26(29,30)31)14(5-15(32)20(10)27)22-21(28)17(12-6-33-9-34-7-12)18-24(36-22)39-11(2)23-16-4-3-13(35-16)8-37(23)25(18)38/h5-7,9,11,13,16,23,35H,3-4,8,32H2,1-2H3/t11-,13+,16-,23+/m0/s1
InChIKeyQMNHMEDKIRVMHE-VIYRKQRSSA-N
XLogP4.12
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one with MolForge

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Related Compounds

1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-pyridin-3-ylurea
CID 71665978
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
CID 71666124
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
CID 71666125
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 71666128
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 71666438
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 71666441
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea
CID 71666591
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 71666592
1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea
CID 71666734
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-3-ylurea
CID 71666737
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea
CID 71666873
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]urea
CID 71666874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The IUPAC name of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333585) is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.
What is the SMILES notation for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The canonical SMILES for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is Cc1c(F)c(N)cc(-c2nc3c(c(-c4cncnc4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The InChIKey is QMNHMEDKIRVMHE-VIYRKQRSSA-N. The full InChI is InChI=1S/C26H23F5N6O2/c1-10-19(26(29,30)31)14(5-15(32)20(10)27)22-21(28)17(12-6-33-9-34-7-12)18-24(36-22)39-11(2)23-16-4-3-13(35-16)8-37(23)25(18)38/h5-7,9,11,13,16,23,35H,3-4,8,32H2,1-2H3/t11-,13+,16-,23+/m0/s1.
What are the key properties of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 546.50 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).