N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide

C29H28F4N6O4 — CID 162761927

IUPACN-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C29H28F4N6O4/c1-3-27(40)37-20-10-21(24(41-2)11-23(20)38-13-17-9-16(38)14-42-17)36-25-12-26(35-15-34-25)39-22(7-8-43-39)18-5-4-6-19(28(18)30)29(31,32)33/h3-6,10-12,15-17,22H,1,7-9,13-14H2,2H3,(H,37,40)(H,34,35,36)/t16-,17-,22+/m0/s1
InChIKeyNPSUMXAUHMCEDT-PNLZDCPESA-N
MW600.57 g/mol
LogP5.37
Rot. Bonds8

About N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide (PubChem CID 162761927) has the molecular formula C29H28F4N6O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
PubChem CID162761927
Molecular FormulaC29H28F4N6O4
Molecular Weight600.57 g/mol
Exact Mass600.21
IUPAC NameN-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C29H28F4N6O4/c1-3-27(40)37-20-10-21(24(41-2)11-23(20)38-13-17-9-16(38)14-42-17)36-25-12-26(35-15-34-25)39-22(7-8-43-39)18-5-4-6-19(28(18)30)29(31,32)33/h3-6,10-12,15-17,22H,1,7-9,13-14H2,2H3,(H,37,40)(H,34,35,36)/t16-,17-,22+/m0/s1
InChIKeyNPSUMXAUHMCEDT-PNLZDCPESA-N
XLogP5.37
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide (CID 162761927) is N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?
The InChIKey is NPSUMXAUHMCEDT-PNLZDCPESA-N. The full InChI is InChI=1S/C29H28F4N6O4/c1-3-27(40)37-20-10-21(24(41-2)11-23(20)38-13-17-9-16(38)14-42-17)36-25-12-26(35-15-34-25)39-22(7-8-43-39)18-5-4-6-19(28(18)30)29(31,32)33/h3-6,10-12,15-17,22H,1,7-9,13-14H2,2H3,(H,37,40)(H,34,35,36)/t16-,17-,22+/m0/s1.
What are the key properties of N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide has a molecular weight of 600.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162761927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).