4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C50H48F2N12O3 — CID 143916206

IUPAC4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nc3cccc(-c4ccc(F)c(N5CCC(CNC(=O)c6ccc(Nc7nc8cccc(-c9ccc(F)cc9)n8n7)cc6)CC5)c4)n3n2)cc1
InChIInChI=1S/C50H48F2N12O3/c51-38-14-7-34(8-15-38)42-3-1-5-45-57-49(59-63(42)45)55-40-18-11-36(12-19-40)48(66)54-32-33-21-24-62(25-22-33)44-31-37(13-20-41(44)52)43-4-2-6-46-58-50(60-64(43)46)56-39-16-9-35(10-17-39)47(65)53-23-26-61-27-29-67-30-28-61/h1-20,31,33H,21-30,32H2,(H,53,65)(H,54,66)(H,55,59)(H,56,60)
InChIKeyHLAHRYPGCUWQLO-UHFFFAOYSA-N
MW903.01 g/mol
LogP7.58
Rot. Bonds14

About 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 143916206) has the molecular formula C50H48F2N12O3 and a molecular weight of 903.01 g/mol. Its IUPAC name is 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID143916206
Molecular FormulaC50H48F2N12O3
Molecular Weight903.01 g/mol
Exact Mass902.39
IUPAC Name4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nc3cccc(-c4ccc(F)c(N5CCC(CNC(=O)c6ccc(Nc7nc8cccc(-c9ccc(F)cc9)n8n7)cc6)CC5)c4)n3n2)cc1
InChIInChI=1S/C50H48F2N12O3/c51-38-14-7-34(8-15-38)42-3-1-5-45-57-49(59-63(42)45)55-40-18-11-36(12-19-40)48(66)54-32-33-21-24-62(25-22-33)44-31-37(13-20-41(44)52)43-4-2-6-46-58-50(60-64(43)46)56-39-16-9-35(10-17-39)47(65)53-23-26-61-27-29-67-30-28-61/h1-20,31,33H,21-30,32H2,(H,53,65)(H,54,66)(H,55,59)(H,56,60)
InChIKeyHLAHRYPGCUWQLO-UHFFFAOYSA-N
XLogP7.58
TPSA158.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.01
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

US9555022, Example 02.29
CID 54770142
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410950
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529350
N-(3-(2-(2-(2-morpholinoethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883717
N-(3-(2-(2-(3-morpholinopropylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883718
US9555022, Example 04.21
CID 54771713
US9555022, Example 04.33
CID 54772178
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241277
2-Fluoro-N-(6-(2-(4-fluorophenyl)-6-morpholinoimidazo[1,2-a]pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90241801
N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241963
US9873709, Example 2-95
CID 117950418

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 143916206) is 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1ccc(Nc2nc3cccc(-c4ccc(F)c(N5CCC(CNC(=O)c6ccc(Nc7nc8cccc(-c9ccc(F)cc9)n8n7)cc6)CC5)c4)n3n2)cc1.
What is the InChIKey of 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is HLAHRYPGCUWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F2N12O3/c51-38-14-7-34(8-15-38)42-3-1-5-45-57-49(59-63(42)45)55-40-18-11-36(12-19-40)48(66)54-32-33-21-24-62(25-22-33)44-31-37(13-20-41(44)52)43-4-2-6-46-58-50(60-64(43)46)56-39-16-9-35(10-17-39)47(65)53-23-26-61-27-29-67-30-28-61/h1-20,31,33H,21-30,32H2,(H,53,65)(H,54,66)(H,55,59)(H,56,60).
What are the key properties of 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 903.01 g/mol, XLogP of 7.58, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-fluoro-3-[4-[[[4-[[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]methyl]piperidin-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 143916206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).