2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide

C52H45FN12O3 — CID 142262990

IUPAC2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide
SMILESCc1nc2nc(NCc3nc4nc(N)cc(-c5cc6cc(C(=O)N7CCC(C(=O)c8ccc(F)cc8)CC7)ccc6[nH]5)c4[nH]3)cc(-c3cc4ccc(C(=O)N(C)Cc5ccccc5)cc4[nH]3)c2[nH]1
InChIInChI=1S/C52H45FN12O3/c1-28-56-46-38(41-21-32-8-9-34(22-40(32)59-41)51(67)64(2)27-29-6-4-3-5-7-29)25-44(62-49(46)57-28)55-26-45-61-47-37(24-43(54)60-50(47)63-45)42-23-35-20-33(12-15-39(35)58-42)52(68)65-18-16-31(17-19-65)48(66)30-10-13-36(53)14-11-30/h3-15,20-25,31,58-59H,16-19,26-27H2,1-2H3,(H3,54,60,61,63)(H2,55,56,57,62)
InChIKeyBBZKCYUTLWCNSY-UHFFFAOYSA-N
MW905.01 g/mol
LogP9.17
Rot. Bonds11

About 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide

2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide (PubChem CID 142262990) has the molecular formula C52H45FN12O3 and a molecular weight of 905.01 g/mol. Its IUPAC name is 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide
PubChem CID142262990
Molecular FormulaC52H45FN12O3
Molecular Weight905.01 g/mol
Exact Mass904.37
IUPAC Name2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide
SMILESCc1nc2nc(NCc3nc4nc(N)cc(-c5cc6cc(C(=O)N7CCC(C(=O)c8ccc(F)cc8)CC7)ccc6[nH]5)c4[nH]3)cc(-c3cc4ccc(C(=O)N(C)Cc5ccccc5)cc4[nH]3)c2[nH]1
InChIInChI=1S/C52H45FN12O3/c1-28-56-46-38(41-21-32-8-9-34(22-40(32)59-41)51(67)64(2)27-29-6-4-3-5-7-29)25-44(62-49(46)57-28)55-26-45-61-47-37(24-43(54)60-50(47)63-45)42-23-35-20-33(12-15-39(35)58-42)52(68)65-18-16-31(17-19-65)48(66)30-10-13-36(53)14-11-30/h3-15,20-25,31,58-59H,16-19,26-27H2,1-2H3,(H3,54,60,61,63)(H2,55,56,57,62)
InChIKeyBBZKCYUTLWCNSY-UHFFFAOYSA-N
XLogP9.17
TPSA210.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.01
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide with MolForge

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Related Compounds

1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(2-methyl-1H-benzoimidazol-5-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380394
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(2-trifluoromethyl-1H-benzoimidazol-5-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380681
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide
CID 145970174
6-(2-{-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,4-tetrahydroquinolin-2-one
CID 166493437
5-(2-{5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1H-indol-2-one
CID 166493522
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
CID 166493629
6-(2-{5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1H-isoindol-1-one
CID 166493873
4-(2-{5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide
CID 166494343
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
CID 166494557
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
CID 145968592
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide
CID 145968838
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]propanediamide
CID 145969953

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide (CID 142262990) is 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide is Cc1nc2nc(NCc3nc4nc(N)cc(-c5cc6cc(C(=O)N7CCC(C(=O)c8ccc(F)cc8)CC7)ccc6[nH]5)c4[nH]3)cc(-c3cc4ccc(C(=O)N(C)Cc5ccccc5)cc4[nH]3)c2[nH]1.
What is the InChIKey of 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide?
The InChIKey is BBZKCYUTLWCNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45FN12O3/c1-28-56-46-38(41-21-32-8-9-34(22-40(32)59-41)51(67)64(2)27-29-6-4-3-5-7-29)25-44(62-49(46)57-28)55-26-45-61-47-37(24-43(54)60-50(47)63-45)42-23-35-20-33(12-15-39(35)58-42)52(68)65-18-16-31(17-19-65)48(66)30-10-13-36(53)14-11-30/h3-15,20-25,31,58-59H,16-19,26-27H2,1-2H3,(H3,54,60,61,63)(H2,55,56,57,62).
What are the key properties of 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide?
2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide has a molecular weight of 905.01 g/mol, XLogP of 9.17, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-amino-7-[5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methylamino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]-N-benzyl-N-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 142262990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).