tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate

C34H36F3N5O4 — CID 164735148

IUPACtert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43)/t27-/m1/s1
InChIKeyKHAODKDHKUVCME-HHHXNRCGSA-N
MW635.69 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate (PubChem CID 164735148) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate
PubChem CID164735148
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Nametert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43)/t27-/m1/s1
InChIKeyKHAODKDHKUVCME-HHHXNRCGSA-N
XLogP6.31
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate (CID 164735148) is tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?
The InChIKey is KHAODKDHKUVCME-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43)/t27-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 635.69 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164735148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).