tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C35H40N6O3 — CID 118523941

IUPACtert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(Cn2nc(C)c(-c3c[nH]c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1
InChIInChI=1S/C35H40N6O3/c1-23-32(24(2)41(38-23)22-25-8-7-9-29(18-25)43-6)31-21-37-33-30(31)19-27(20-36-33)26-10-12-28(13-11-26)39-14-16-40(17-15-39)34(42)44-35(3,4)5/h7-13,18-21H,14-17,22H2,1-6H3,(H,36,37)
InChIKeyMAEAZRUOCMKMKE-UHFFFAOYSA-N
MW592.74 g/mol
LogP6.82
Rot. Bonds6

About tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118523941) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID118523941
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(Cn2nc(C)c(-c3c[nH]c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1
InChIInChI=1S/C35H40N6O3/c1-23-32(24(2)41(38-23)22-25-8-7-9-29(18-25)43-6)31-21-37-33-30(31)19-27(20-36-33)26-10-12-28(13-11-26)39-14-16-40(17-15-39)34(42)44-35(3,4)5/h7-13,18-21H,14-17,22H2,1-6H3,(H,36,37)
InChIKeyMAEAZRUOCMKMKE-UHFFFAOYSA-N
XLogP6.82
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72943766
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90031144
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90030874
tert-butyl N-[3-fluoro-5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]carbamate
CID 131735687
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90064824
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031051
tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122603059
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 146502178
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 118523941) is tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is COc1cccc(Cn2nc(C)c(-c3c[nH]c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is MAEAZRUOCMKMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-23-32(24(2)41(38-23)22-25-8-7-9-29(18-25)43-6)31-21-37-33-30(31)19-27(20-36-33)26-10-12-28(13-11-26)39-14-16-40(17-15-39)34(42)44-35(3,4)5/h7-13,18-21H,14-17,22H2,1-6H3,(H,36,37).
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).