butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate

C31H28FN5O3 — CID 70346855

About butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate

butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70346855) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 70346855
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCOC(=O)N[C@@H](C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1)c1ccccc1
• InChI: InChI=1S/C31H28FN5O3/c1-2-3-19-40-31(39)37-28(21-7-5-4-6-8-21)30(38)35-25-14-13-24-26(20-15-17-33-18-16-20)27(36-29(24)34-25)22-9-11-23(32)12-10-22/h4-18,28H,2-3,19H2,1H3,(H,37,39)(H2,34,35,36,38)/t28-/m1/s1
• InChIKey: OGNXGJPXYPBHHQ-MUUNZHRXSA-N
• XLogP: 6.64
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate (CID 70346855) is butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate is CCCCOC(=O)N[C@@H](C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1)c1ccccc1.

What is the InChIKey of butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OGNXGJPXYPBHHQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-2-3-19-40-31(39)37-28(21-7-5-4-6-8-21)30(38)35-25-14-13-24-26(20-15-17-33-18-16-20)27(36-29(24)34-25)22-9-11-23(32)12-10-22/h4-18,28H,2-3,19H2,1H3,(H,37,39)(H2,34,35,36,38)/t28-/m1/s1.

What are the key properties of butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate?

butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 537.60 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70346855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).