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

C33H32FN5O3 — CID 59905807

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

tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate (PubChem CID 59905807) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate
• PubChem CID: 59905807
• Molecular Formula: C33H32FN5O3
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)CNc1ccc2c(-c3ccncc3)c(Cc3ccc(F)cc3)[nH]c2n1)c1ccccc1
• InChI: InChI=1S/C33H32FN5O3/c1-33(2,3)42-32(41)39-30(23-7-5-4-6-8-23)27(40)20-36-28-14-13-25-29(22-15-17-35-18-16-22)26(37-31(25)38-28)19-21-9-11-24(34)12-10-21/h4-18,30H,19-20H2,1-3H3,(H,39,41)(H2,36,37,38)/t30-/m1/s1
• InChIKey: JMRCKRUVBUPKDJ-SSEXGKCCSA-N
• XLogP: 6.60
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate (CID 59905807) is tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)CNc1ccc2c(-c3ccncc3)c(Cc3ccc(F)cc3)[nH]c2n1)c1ccccc1.

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

The InChIKey is JMRCKRUVBUPKDJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-33(2,3)42-32(41)39-30(23-7-5-4-6-8-23)27(40)20-36-28-14-13-25-29(22-15-17-35-18-16-22)26(37-31(25)38-28)19-21-9-11-24(34)12-10-21/h4-18,30H,19-20H2,1-3H3,(H,39,41)(H2,36,37,38)/t30-/m1/s1.

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

tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate has a molecular weight of 565.65 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-3-[[2-[(4-fluorophenyl)methyl]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 59905807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).