N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H35F4N7O3 — CID 162761911

About N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162761911) has the molecular formula C32H35F4N7O3 and a molecular weight of 641.67 g/mol. Its IUPAC name is N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162761911
• Molecular Formula: C32H35F4N7O3
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1CCC[C@@H]1CN1CCC1
• InChI: InChI=1S/C32H35F4N7O3/c1-3-30(44)40-23-15-24(27(45-2)16-26(23)42-13-5-7-20(42)18-41-11-6-12-41)39-28-17-29(38-19-37-28)43-25(10-14-46-43)21-8-4-9-22(31(21)33)32(34,35)36/h3-4,8-9,15-17,19-20,25H,1,5-7,10-14,18H2,2H3,(H,40,44)(H,37,38,39)/t20-,25-/m1/s1
• InChIKey: LOOCQPZWMYEHSF-CJFMBICVSA-N
• XLogP: 6.07
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 162761911) is N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1CCC[C@@H]1CN1CCC1.

What is the InChIKey of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LOOCQPZWMYEHSF-CJFMBICVSA-N. The full InChI is InChI=1S/C32H35F4N7O3/c1-3-30(44)40-23-15-24(27(45-2)16-26(23)42-13-5-7-20(42)18-41-11-6-12-41)39-28-17-29(38-19-37-28)43-25(10-14-46-43)21-8-4-9-22(31(21)33)32(34,35)36/h3-4,8-9,15-17,19-20,25H,1,5-7,10-14,18H2,2H3,(H,40,44)(H,37,38,39)/t20-,25-/m1/s1.

What are the key properties of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 641.67 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[6-[(3R)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162761911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).