4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C35H40F3N9O3 — CID 172623893

About 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 172623893) has the molecular formula C35H40F3N9O3 and a molecular weight of 691.76 g/mol. Its IUPAC name is 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 172623893
• Molecular Formula: C35H40F3N9O3
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.32
• IUPAC Name: 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: C=C(CN(C)CC(F)(F)F)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C35H40F3N9O3/c1-23(18-45(2)21-35(36,37)38)33(48)43-27-4-3-11-46(20-27)19-24-9-10-39-30(16-24)34(49)42-26-7-5-25(6-8-26)29-17-28-31(44-29)40-22-41-32(28)47-12-14-50-15-13-47/h5-10,16-17,22,27H,1,3-4,11-15,18-21H2,2H3,(H,42,49)(H,43,48)(H,40,41,44)/t27-/m1/s1
• InChIKey: VWLNCJMSIRRRMN-HHHXNRCGSA-N
• XLogP: 4.24
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
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 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 172623893) is 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is C=C(CN(C)CC(F)(F)F)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is VWLNCJMSIRRRMN-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H40F3N9O3/c1-23(18-45(2)21-35(36,37)38)33(48)43-27-4-3-11-46(20-27)19-24-9-10-39-30(16-24)34(49)42-26-7-5-25(6-8-26)29-17-28-31(44-29)40-22-41-32(28)47-12-14-50-15-13-47/h5-10,16-17,22,27H,1,3-4,11-15,18-21H2,2H3,(H,42,49)(H,43,48)(H,40,41,44)/t27-/m1/s1.

What are the key properties of 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 691.76 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 172623893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).