N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide

C33H37F3N8O2S — CID 130376039

About N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 130376039) has the molecular formula C33H37F3N8O2S and a molecular weight of 666.77 g/mol. Its IUPAC name is N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 130376039
• Molecular Formula: C33H37F3N8O2S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)C1
• InChI: InChI=1S/C33H37F3N8O2S/c1-3-30(45)40-24-6-9-43(19-24)10-11-44-25(17-37)13-21-12-22(29(46-2)15-28(21)44)18-42-7-4-23(5-8-42)41-31-27-14-26(16-33(34,35)36)47-32(27)39-20-38-31/h3,12-15,20,23-24H,1,4-11,16,18-19H2,2H3,(H,40,45)(H,38,39,41)/t24-/m1/s1
• InChIKey: JBWBVOMVWQSEEF-XMMPIXPASA-N
• XLogP: 5.08
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide (CID 130376039) is N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)C1.

What is the InChIKey of N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is JBWBVOMVWQSEEF-XMMPIXPASA-N. The full InChI is InChI=1S/C33H37F3N8O2S/c1-3-30(45)40-24-6-9-43(19-24)10-11-44-25(17-37)13-21-12-22(29(46-2)15-28(21)44)18-42-7-4-23(5-8-42)41-31-27-14-26(16-33(34,35)36)47-32(27)39-20-38-31/h3,12-15,20,23-24H,1,4-11,16,18-19H2,2H3,(H,40,45)(H,38,39,41)/t24-/m1/s1.

What are the key properties of N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 666.77 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 130376039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).