N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

C57H50F5N9O7 — CID 123874867

IUPACN-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)NC(COCn1cnc(CC(NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C57H50F5N9O7/c1-56(2,3)70-55(75)67-49(54(74)69-51-9-5-7-47(65-51)36-14-24-43(25-15-36)78-45-28-20-40(59)21-29-45)32-76-34-71-31-41(63-33-71)30-48(66-52(72)37-10-16-38(17-11-37)57(60,61)62)53(73)68-50-8-4-6-46(64-50)35-12-22-42(23-13-35)77-44-26-18-39(58)19-27-44/h4-29,31,33,48-49H,30,32,34H2,1-3H3,(H,66,72)(H,64,68,73)(H,65,69,74)(H2,67,70,75)
InChIKeyBBXWCQWSIHEBDZ-UHFFFAOYSA-N
MW1068.07 g/mol
LogP10.95
Rot. Bonds19

About N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 123874867) has the molecular formula C57H50F5N9O7 and a molecular weight of 1068.07 g/mol. Its IUPAC name is N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID123874867
Molecular FormulaC57H50F5N9O7
Molecular Weight1068.07 g/mol
Exact Mass1067.38
IUPAC NameN-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)NC(COCn1cnc(CC(NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C57H50F5N9O7/c1-56(2,3)70-55(75)67-49(54(74)69-51-9-5-7-47(65-51)36-14-24-43(25-15-36)78-45-28-20-40(59)21-29-45)32-76-34-71-31-41(63-33-71)30-48(66-52(72)37-10-16-38(17-11-37)57(60,61)62)53(73)68-50-8-4-6-46(64-50)35-12-22-42(23-13-35)77-44-26-18-39(58)19-27-44/h4-29,31,33,48-49H,30,32,34H2,1-3H3,(H,66,72)(H,64,68,73)(H,65,69,74)(H2,67,70,75)
InChIKeyBBXWCQWSIHEBDZ-UHFFFAOYSA-N
XLogP10.95
TPSA199.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.07
LogP ≤ 510.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((3R,4S)-3-Fluoro-1-(2-(4-(trifluoromethoxy)phenyl)acetyl)piperidin-4-yloxy)-5-(1-methyl-1H-imidazol-4-yl)nicotinamide
CID 118167692
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190453
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190503
N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190526
N-[4-[[5-fluoro-2-[3-[4-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190565
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 57406788
5-(1-Methylimidazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 132014906
2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
CID 44535543
N-ethyl-5-[8-[[4-(2-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156010081
N-ethyl-5-[2-methyl-8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156013916
N-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156017520

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 123874867) is N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)NC(COCn1cnc(CC(NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BBXWCQWSIHEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50F5N9O7/c1-56(2,3)70-55(75)67-49(54(74)69-51-9-5-7-47(65-51)36-14-24-43(25-15-36)78-45-28-20-40(59)21-29-45)32-76-34-71-31-41(63-33-71)30-48(66-52(72)37-10-16-38(17-11-37)57(60,61)62)53(73)68-50-8-4-6-46(64-50)35-12-22-42(23-13-35)77-44-26-18-39(58)19-27-44/h4-29,31,33,48-49H,30,32,34H2,1-3H3,(H,66,72)(H,64,68,73)(H,65,69,74)(H2,67,70,75).
What are the key properties of N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 1068.07 g/mol, XLogP of 10.95, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[2-(tert-butylcarbamoylamino)-3-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-oxopropoxy]methyl]imidazol-4-yl]-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123874867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).