N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide

C60H48F2N12O5 — CID 123390074

IUPACN-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide
SMILESCOc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C8=NCCO8)cc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C60H48F2N12O5/c1-35-31-40(57-63-27-29-78-57)11-23-48(35)67-59-69-51-25-13-42(33-73(51)71-59)36-7-19-46(20-8-36)65-55(75)53(38-3-15-44(61)16-4-38)54(39-5-17-45(62)18-6-39)56(76)66-47-21-9-37(10-22-47)43-14-26-52-70-60(72-74(52)34-43)68-49-24-12-41(32-50(49)77-2)58-64-28-30-79-58/h3-26,31-34,53-54H,27-30H2,1-2H3,(H,65,75)(H,66,76)(H,67,71)(H,68,72)
InChIKeyJVOGIAFYQYSDIE-UHFFFAOYSA-N
MW1055.12 g/mol
LogP10.89
Rot. Bonds16

About N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide

N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide (PubChem CID 123390074) has the molecular formula C60H48F2N12O5 and a molecular weight of 1055.12 g/mol. Its IUPAC name is N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide
PubChem CID123390074
Molecular FormulaC60H48F2N12O5
Molecular Weight1055.12 g/mol
Exact Mass1054.38
IUPAC NameN-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide
SMILESCOc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C8=NCCO8)cc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C60H48F2N12O5/c1-35-31-40(57-63-27-29-78-57)11-23-48(35)67-59-69-51-25-13-42(33-73(51)71-59)36-7-19-46(20-8-36)65-55(75)53(38-3-15-44(61)16-4-38)54(39-5-17-45(62)18-6-39)56(76)66-47-21-9-37(10-22-47)43-14-26-52-70-60(72-74(52)34-43)68-49-24-12-41(32-50(49)77-2)58-64-28-30-79-58/h3-26,31-34,53-54H,27-30H2,1-2H3,(H,65,75)(H,66,76)(H,67,71)(H,68,72)
InChIKeyJVOGIAFYQYSDIE-UHFFFAOYSA-N
XLogP10.89
TPSA195.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.12
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide with MolForge

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Related Compounds

US9555022, Example 02.09
CID 54768802
US9555022, Example 02.11
CID 54769271
US9555022, Example 02.01
CID 54771711
US9555022, Example 02.16
CID 68002699
US9663510, Example 01.09
CID 71599805
N-[4-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-phenylacetamide
CID 53234587
US9555022, Example 06.01
CID 54768808
US9555022, Example 04.01
CID 54769037
US9555022, Example 06.02
CID 54769039
US9555022, Example 07.01
CID 54769040
US9555022, Example 02.10
CID 54769270
US9555022, Example 02.12
CID 54769272

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide?
The IUPAC name of N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide (CID 123390074) is N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide.
What is the SMILES notation for N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide?
The canonical SMILES for N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide is COc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C8=NCCO8)cc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide?
The InChIKey is JVOGIAFYQYSDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F2N12O5/c1-35-31-40(57-63-27-29-78-57)11-23-48(35)67-59-69-51-25-13-42(33-73(51)71-59)36-7-19-46(20-8-36)65-55(75)53(38-3-15-44(61)16-4-38)54(39-5-17-45(62)18-6-39)56(76)66-47-21-9-37(10-22-47)43-14-26-52-70-60(72-74(52)34-43)68-49-24-12-41(32-50(49)77-2)58-64-28-30-79-58/h3-26,31-34,53-54H,27-30H2,1-2H3,(H,65,75)(H,66,76)(H,67,71)(H,68,72).
What are the key properties of N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide?
N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide has a molecular weight of 1055.12 g/mol, XLogP of 10.89, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)butanediamide is sourced from PubChem (CID 123390074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).