tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C63H64F6N10O6 — CID 164998672

IUPACtert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCNC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4.C29H28F3N5O2/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4;1-19-2-4-23(36-28(38)21-7-9-34-27(15-21)29(30,31)32)16-24(19)22-14-26(37-10-12-39-13-11-37)25(35-18-22)5-3-20-6-8-33-17-20/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43);2,4,7,9,14-16,18,20,33H,6,8,10-13,17H2,1H3,(H,36,38)
InChIKeyHXKVMTGUEVRZFF-UHFFFAOYSA-N
MW1171.26 g/mol
LogP10.69
Rot. Bonds8

About tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164998672) has the molecular formula C63H64F6N10O6 and a molecular weight of 1171.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID164998672
Molecular FormulaC63H64F6N10O6
Molecular Weight1171.26 g/mol
Exact Mass1170.49
IUPAC Nametert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCNC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4.C29H28F3N5O2/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4;1-19-2-4-23(36-28(38)21-7-9-34-27(15-21)29(30,31)32)16-24(19)22-14-26(37-10-12-39-13-11-37)25(35-18-22)5-3-20-6-8-33-17-20/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43);2,4,7,9,14-16,18,20,33H,6,8,10-13,17H2,1H3,(H,36,38)
InChIKeyHXKVMTGUEVRZFF-UHFFFAOYSA-N
XLogP10.69
TPSA176.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.26
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US11377431, Example 23
CID 163255591
US11377431, Example 40
CID 163255593
US11377431, Example 49
CID 163255595
US11377431, Example 32
CID 163255608
US11377431, Example 28
CID 163255614
US11377431, Example 48
CID 163255632
US11377431, Example 25
CID 163255639
US11377431, Example 36
CID 163255642
US11377431, Example 56
CID 163255647
US11377431, Example 21
CID 163255649
US11377431, Example 38
CID 163255657
US11377431, Example 43
CID 163255659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164998672) is tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCNC2)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is HXKVMTGUEVRZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4.C29H28F3N5O2/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4;1-19-2-4-23(36-28(38)21-7-9-34-27(15-21)29(30,31)32)16-24(19)22-14-26(37-10-12-39-13-11-37)25(35-18-22)5-3-20-6-8-33-17-20/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43);2,4,7,9,14-16,18,20,33H,6,8,10-13,17H2,1H3,(H,36,38).
What are the key properties of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1171.26 g/mol, XLogP of 10.69, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[4-methyl-3-[5-morpholin-4-yl-6-(2-pyrrolidin-3-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164998672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).