N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H32F3N7O3 — CID 155695781

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155695781) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155695781
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(F)c3F)ncn2)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C29H32F3N7O3/c1-5-27(40)36-20-12-21(24(41-4)13-23(20)38-10-8-17(15-38)37(2)3)35-25-14-26(34-16-33-25)39-22(9-11-42-39)18-6-7-19(30)29(32)28(18)31/h5-7,12-14,16-17,22H,1,8-11,15H2,2-4H3,(H,36,40)(H,33,34,35)/t17-,22-/m1/s1
• InChIKey: CQRRTSCWWCIYOK-VGOFRKELSA-N
• XLogP: 4.79
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155695781) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(F)c3F)ncn2)c(OC)cc1N1CC[C@@H](N(C)C)C1.

What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CQRRTSCWWCIYOK-VGOFRKELSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-5-27(40)36-20-12-21(24(41-4)13-23(20)38-10-8-17(15-38)37(2)3)35-25-14-26(34-16-33-25)39-22(9-11-42-39)18-6-7-19(30)29(32)28(18)31/h5-7,12-14,16-17,22H,1,8-11,15H2,2-4H3,(H,36,40)(H,33,34,35)/t17-,22-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 583.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,4-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155695781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).