[(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate

C19H21FN6O3 — CID 166729011

About [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate

[(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate (PubChem CID 166729011) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate
• PubChem CID: 166729011
• Molecular Formula: C19H21FN6O3
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.17
• IUPAC Name: [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate
• SMILES: C[C@@H](COc1ncc(F)cc1C1CCCN1c1ccc2[nH]cnc2n1)OC(N)=O
• InChI: InChI=1S/C19H21FN6O3/c1-11(29-19(21)27)9-28-18-13(7-12(20)8-22-18)15-3-2-6-26(15)16-5-4-14-17(25-16)24-10-23-14/h4-5,7-8,10-11,15H,2-3,6,9H2,1H3,(H2,21,27)(H,23,24,25)/t11-,15?/m0/s1
• InChIKey: GPDGANHHYLTRMM-VPHXOMNUSA-N
• XLogP: 2.70
• TPSA: 119.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate (CID 166729011) is [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate.

What is the SMILES notation for [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate?

The canonical SMILES for [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate is C[C@@H](COc1ncc(F)cc1C1CCCN1c1ccc2[nH]cnc2n1)OC(N)=O.

What is the InChIKey of [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate?

The InChIKey is GPDGANHHYLTRMM-VPHXOMNUSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-11(29-19(21)27)9-28-18-13(7-12(20)8-22-18)15-3-2-6-26(15)16-5-4-14-17(25-16)24-10-23-14/h4-5,7-8,10-11,15H,2-3,6,9H2,1H3,(H2,21,27)(H,23,24,25)/t11-,15?/m0/s1.

What are the key properties of [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate?

[(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate has a molecular weight of 400.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]oxy]propan-2-yl] carbamate is sourced from PubChem (CID 166729011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).