2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide

C59H50F5N7O6 — CID 123447850

IUPAC2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCCc1nc2oc(-c3ccc(F)cc3CNC(=O)c3c(-c4ccc(F)cc4)oc4nc(NCC(F)F)c(-c5ccc(F)c(C(=O)NC67CC(C6)C7)c5)cc34)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C59H50F5N7O6/c1-3-5-45-39(32-6-4-7-34(16-32)52(72)70-58-21-29(22-58)23-58)19-42-48(54(74)65-2)50(77-56(42)68-45)38-14-13-37(61)17-35(38)27-67-55(75)47-43-20-40(33-10-15-44(62)41(18-33)53(73)71-59-24-30(25-59)26-59)51(66-28-46(63)64)69-57(43)76-49(47)31-8-11-36(60)12-9-31/h4,6-20,29-30,46H,3,5,21-28H2,1-2H3,(H,65,74)(H,66,69)(H,67,75)(H,70,72)(H,71,73)
InChIKeyMVULFLLHXZIATC-UHFFFAOYSA-N
MW1048.08 g/mol
LogP11.54
Rot. Bonds17

About 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide

2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 123447850) has the molecular formula C59H50F5N7O6 and a molecular weight of 1048.08 g/mol. Its IUPAC name is 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide
PubChem CID123447850
Molecular FormulaC59H50F5N7O6
Molecular Weight1048.08 g/mol
Exact Mass1047.37
IUPAC Name2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCCc1nc2oc(-c3ccc(F)cc3CNC(=O)c3c(-c4ccc(F)cc4)oc4nc(NCC(F)F)c(-c5ccc(F)c(C(=O)NC67CC(C6)C7)c5)cc34)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC23CC(C2)C3)c1
InChIInChI=1S/C59H50F5N7O6/c1-3-5-45-39(32-6-4-7-34(16-32)52(72)70-58-21-29(22-58)23-58)19-42-48(54(74)65-2)50(77-56(42)68-45)38-14-13-37(61)17-35(38)27-67-55(75)47-43-20-40(33-10-15-44(62)41(18-33)53(73)71-59-24-30(25-59)26-59)51(66-28-46(63)64)69-57(43)76-49(47)31-8-11-36(60)12-9-31/h4,6-20,29-30,46H,3,5,21-28H2,1-2H3,(H,65,74)(H,66,69)(H,67,75)(H,70,72)(H,71,73)
InChIKeyMVULFLLHXZIATC-UHFFFAOYSA-N
XLogP11.54
TPSA180.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.08
LogP ≤ 511.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 85470079
5-[3-(Tert-Butylcarbamoyl)phenyl]-6-(Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]pyridine-3-Carboxamide
CID 124220774
5-(3-(bicyclo[1.1.1]pentan-1-ylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methyl-6-((2,2,2-trifluoroethyl)amino)furo[2,3-b]pyridine-3-carboxamide
CID 85470298
2-(4-fluorophenyl)-N-methyl-5-(3-((2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl)carbamoyl)phenyl)-6-((2,2,2-trifluoroethyl)amino)furo[2,3-b]pyridine-3-carboxamide
CID 85473348
2-(4-fluorophenyl)-N-methyl-5-(3-((1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl)carbamoyl)phenyl)-6-((2,2,2-trifluoroethyl)amino)furo[2,3-b]pyridine-3-carboxamide
CID 85473349
2-(4-fluorophenyl)-N-methyl-5-(3-((2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl)carbamoyl)phenyl)-6-((2,2,2-trifluoroethyl)amino)furo[2,3-b]pyridine-3-carboxamide
CID 85473351
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobutyl)carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 145978981
2-(4-fluorophenyl)-N-methyl-5-[3-(2-pyrimidin-2-ylpropan-2-ylcarbamoyl)phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 145980451
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylamino)furo[2,3-b]pyridine-3-carboxamide
CID 145980805
5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoropropylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 145984139
2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)-5-[3-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-ylcarbamoyl]phenyl]furo[2,3-b]pyridine-3-carboxamide
CID 145986389
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 145989571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide (CID 123447850) is 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide is CCCc1nc2oc(-c3ccc(F)cc3CNC(=O)c3c(-c4ccc(F)cc4)oc4nc(NCC(F)F)c(-c5ccc(F)c(C(=O)NC67CC(C6)C7)c5)cc34)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC23CC(C2)C3)c1.
What is the InChIKey of 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide?
The InChIKey is MVULFLLHXZIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50F5N7O6/c1-3-5-45-39(32-6-4-7-34(16-32)52(72)70-58-21-29(22-58)23-58)19-42-48(54(74)65-2)50(77-56(42)68-45)38-14-13-37(61)17-35(38)27-67-55(75)47-43-20-40(33-10-15-44(62)41(18-33)53(73)71-59-24-30(25-59)26-59)51(66-28-46(63)64)69-57(43)76-49(47)31-8-11-36(60)12-9-31/h4,6-20,29-30,46H,3,5,21-28H2,1-2H3,(H,65,74)(H,66,69)(H,67,75)(H,70,72)(H,71,73).
What are the key properties of 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide?
2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 1048.08 g/mol, XLogP of 11.54, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carbonyl]amino]methyl]-4-fluorophenyl]-5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-N-methyl-6-propylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123447850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).