tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C39H35F3N8O4 — CID 90140826

IUPACtert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c(-c2nc(NCc3ccncc3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C39H35F3N8O4/c1-38(2,3)54-37(53)50-19-16-31-30(34(50)51)21-32(49(31)4)33-26(23-45-35(48-33)44-22-25-14-17-43-18-15-25)9-8-24-6-5-7-29(20-24)47-36(52)46-28-12-10-27(11-13-28)39(40,41)42/h5-7,10-15,17-18,20-21,23H,16,19,22H2,1-4H3,(H,44,45,48)(H2,46,47,52)
InChIKeyXNEHGAZFAMGZNE-UHFFFAOYSA-N
MW736.76 g/mol
LogP7.49
Rot. Bonds6

About tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90140826) has the molecular formula C39H35F3N8O4 and a molecular weight of 736.76 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90140826
Molecular FormulaC39H35F3N8O4
Molecular Weight736.76 g/mol
Exact Mass736.27
IUPAC Nametert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c(-c2nc(NCc3ccncc3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C39H35F3N8O4/c1-38(2,3)54-37(53)50-19-16-31-30(34(50)51)21-32(49(31)4)33-26(23-45-35(48-33)44-22-25-14-17-43-18-15-25)9-8-24-6-5-7-29(20-24)47-36(52)46-28-12-10-27(11-13-28)39(40,41)42/h5-7,10-15,17-18,20-21,23H,16,19,22H2,1-4H3,(H,44,45,48)(H2,46,47,52)
InChIKeyXNEHGAZFAMGZNE-UHFFFAOYSA-N
XLogP7.49
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90140826) is tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(NCc3ccncc3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is XNEHGAZFAMGZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O4/c1-38(2,3)54-37(53)50-19-16-31-30(34(50)51)21-32(49(31)4)33-26(23-45-35(48-33)44-22-25-14-17-43-18-15-25)9-8-24-6-5-7-29(20-24)47-36(52)46-28-12-10-27(11-13-28)39(40,41)42/h5-7,10-15,17-18,20-21,23H,16,19,22H2,1-4H3,(H,44,45,48)(H2,46,47,52).
What are the key properties of tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 736.76 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).