tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H31ClN4O3 — CID 143483113

About tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143483113) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 143483113
• Molecular Formula: C25H31ClN4O3
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.21
• IUPAC Name: tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC1C=C(Nc2ccnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)C=C(C)C1Cl
• InChI: InChI=1S/C25H31ClN4O3/c1-15-12-17(13-21(32-5)22(15)26)28-19-6-9-27-23-18(19)14-20(29-23)16-7-10-30(11-8-16)24(31)33-25(2,3)4/h6-7,9,12-14,21-22H,8,10-11H2,1-5H3,(H2,27,28,29)
• InChIKey: LPFSASUXORFHQF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143483113) is tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC1C=C(Nc2ccnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)C=C(C)C1Cl.

What is the InChIKey of tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is LPFSASUXORFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-15-12-17(13-21(32-5)22(15)26)28-19-6-9-27-23-18(19)14-20(29-23)16-7-10-30(11-8-16)24(31)33-25(2,3)4/h6-7,9,12-14,21-22H,8,10-11H2,1-5H3,(H2,27,28,29).

What are the key properties of tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 471.00 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143483113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).