tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C29H29FN4O5 — CID 67951938

IUPACtert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H29FN4O5/c1-28(2,3)39-27(36)34-17-24(23-12-19(14-31-26(23)34)20-15-32-33(5)16-20)25(35)10-11-29(4,38-18-37-6)21-8-7-9-22(30)13-21/h7-9,12-17H,18H2,1-6H3
InChIKeyDIGGCVNPMBVTRS-UHFFFAOYSA-N
MW532.57 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 67951938) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID67951938
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Nametert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H29FN4O5/c1-28(2,3)39-27(36)34-17-24(23-12-19(14-31-26(23)34)20-15-32-33(5)16-20)25(35)10-11-29(4,38-18-37-6)21-8-7-9-22(30)13-21/h7-9,12-17H,18H2,1-6H3
InChIKeyDIGGCVNPMBVTRS-UHFFFAOYSA-N
XLogP5.08
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-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 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 67951938) is tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)cc12)c1cccc(F)c1.
What is the InChIKey of tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is DIGGCVNPMBVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-28(2,3)39-27(36)34-17-24(23-12-19(14-31-26(23)34)20-15-32-33(5)16-20)25(35)10-11-29(4,38-18-37-6)21-8-7-9-22(30)13-21/h7-9,12-17H,18H2,1-6H3.
What are the key properties of tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 67951938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).