tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid

C33H43N7O4 — CID 146421632

IUPACtert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc2c(NC3CCC(N(C(=O)O)C(C)(C)C)CC3)c(C(=O)NCc3ccc(-n4ccnc4)cc3)cnc2n1COC
InChIInChI=1S/C33H43N7O4/c1-6-24-17-27-29(37-23-9-13-26(14-10-23)40(32(42)43)33(2,3)4)28(19-35-30(27)39(24)21-44-5)31(41)36-18-22-7-11-25(12-8-22)38-16-15-34-20-38/h7-8,11-12,15-17,19-20,23,26H,6,9-10,13-14,18,21H2,1-5H3,(H,35,37)(H,36,41)(H,42,43)
InChIKeyBBZGLHSPJZLLSO-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.82
Rot. Bonds10

About tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid

tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid (PubChem CID 146421632) has the molecular formula C33H43N7O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid
PubChem CID146421632
Molecular FormulaC33H43N7O4
Molecular Weight601.75 g/mol
Exact Mass601.34
IUPAC Nametert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc2c(NC3CCC(N(C(=O)O)C(C)(C)C)CC3)c(C(=O)NCc3ccc(-n4ccnc4)cc3)cnc2n1COC
InChIInChI=1S/C33H43N7O4/c1-6-24-17-27-29(37-23-9-13-26(14-10-23)40(32(42)43)33(2,3)4)28(19-35-30(27)39(24)21-44-5)31(41)36-18-22-7-11-25(12-8-22)38-16-15-34-20-38/h7-8,11-12,15-17,19-20,23,26H,6,9-10,13-14,18,21H2,1-5H3,(H,35,37)(H,36,41)(H,42,43)
InChIKeyBBZGLHSPJZLLSO-UHFFFAOYSA-N
XLogP5.82
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid 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

N-[(4-imidazol-1-ylphenyl)methyl]-5-methoxypentanamide
CID 86872246
1-[4-[(4-hydroxycyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
CID 158899932
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
N-[(4-imidazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 53159079
6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439981
1-[4-(4-imidazol-1-ylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154750878
2-(2-bromo-4-ethylphenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30393490
1-[(4-imidazol-1-ylphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 86850595
N-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]cyclopropanamine
CID 166180627
2-imidazol-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
CID 51085922
1-[4-[(4-aminocyclohexyl)amino]-6-propyl-7H-cyclopenta[b]pyridin-3-yl]-3-(4-imidazol-1-ylphenyl)propan-1-one
CID 159366155
N-[(4-imidazol-1-ylphenyl)methyl]-2-pyridin-3-ylacetamide
CID 53159084

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid (CID 146421632) is tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid is CCc1cc2c(NC3CCC(N(C(=O)O)C(C)(C)C)CC3)c(C(=O)NCc3ccc(-n4ccnc4)cc3)cnc2n1COC.
What is the InChIKey of tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is BBZGLHSPJZLLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4/c1-6-24-17-27-29(37-23-9-13-26(14-10-23)40(32(42)43)33(2,3)4)28(19-35-30(27)39(24)21-44-5)31(41)36-18-22-7-11-25(12-8-22)38-16-15-34-20-38/h7-8,11-12,15-17,19-20,23,26H,6,9-10,13-14,18,21H2,1-5H3,(H,35,37)(H,36,41)(H,42,43).
What are the key properties of tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid?
tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 601.75 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[2-ethyl-5-[(4-imidazol-1-ylphenyl)methylcarbamoyl]-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 146421632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).