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

C33H38F3N7O3 — CID 162761876

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

N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162761876) has the molecular formula C33H38F3N7O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162761876
• Molecular Formula: C33H38F3N7O3
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.30
• IUPAC Name: N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C33H38F3N7O3/c1-3-32(44)40-25-18-26(29(45-2)19-28(25)42-14-9-24(10-15-42)41-12-4-5-13-41)39-30-20-31(38-21-37-30)43-27(11-16-46-43)22-7-6-8-23(17-22)33(34,35)36/h3,6-8,17-21,24,27H,1,4-5,9-16H2,2H3,(H,40,44)(H,37,38,39)/t27-/m1/s1
• InChIKey: HIXGICMXIAEURQ-HHHXNRCGSA-N
• XLogP: 6.32
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	6.32
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-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 162761876) is N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCC(N2CCCC2)CC1.

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

The InChIKey is HIXGICMXIAEURQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38F3N7O3/c1-3-32(44)40-25-18-26(29(45-2)19-28(25)42-14-9-24(10-15-42)41-12-4-5-13-41)39-30-20-31(38-21-37-30)43-27(11-16-46-43)22-7-6-8-23(17-22)33(34,35)36/h3,6-8,17-21,24,27H,1,4-5,9-16H2,2H3,(H,40,44)(H,37,38,39)/t27-/m1/s1.

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

N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 637.71 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).