tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C32H32FN5O5 — CID 162469980

IUPACtert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cccc(-c4ccnc5[nH]c(C(=O)Nc6ccc(F)cc6)cc45)c3O2)CC1
InChIInChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)38-15-13-37(14-16-38)30(40)26-17-19-5-4-6-23(27(19)42-26)22-11-12-34-28-24(22)18-25(36-28)29(39)35-21-9-7-20(33)8-10-21/h4-12,18,26H,13-17H2,1-3H3,(H,34,36)(H,35,39)
InChIKeyBGGRUYIQIRMPHA-UHFFFAOYSA-N
MW585.64 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 162469980) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
PubChem CID162469980
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Nametert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cccc(-c4ccnc5[nH]c(C(=O)Nc6ccc(F)cc6)cc45)c3O2)CC1
InChIInChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)38-15-13-37(14-16-38)30(40)26-17-19-5-4-6-23(27(19)42-26)22-11-12-34-28-24(22)18-25(36-28)29(39)35-21-9-7-20(33)8-10-21/h4-12,18,26H,13-17H2,1-3H3,(H,34,36)(H,35,39)
InChIKeyBGGRUYIQIRMPHA-UHFFFAOYSA-N
XLogP5.00
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 162469980) is tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cccc(-c4ccnc5[nH]c(C(=O)Nc6ccc(F)cc6)cc45)c3O2)CC1.
What is the InChIKey of tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is BGGRUYIQIRMPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)38-15-13-37(14-16-38)30(40)26-17-19-5-4-6-23(27(19)42-26)22-11-12-34-28-24(22)18-25(36-28)29(39)35-21-9-7-20(33)8-10-21/h4-12,18,26H,13-17H2,1-3H3,(H,34,36)(H,35,39).
What are the key properties of tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[2-[(4-fluorophenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).