methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate

C21H21FN4O3 — CID 162749416

About methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate

methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 162749416) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 162749416
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate
• SMILES: COC(=O)Nc1cc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)ccc1F
• InChI: InChI=1S/C21H21FN4O3/c1-29-21(28)25-18-11-14(4-5-17(18)22)20(27)26-9-6-13(7-10-26)16-12-24-19-15(16)3-2-8-23-19/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,23,24)(H,25,28)
• InChIKey: VJOZIYYPRWUDHS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate (CID 162749416) is methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate is COC(=O)Nc1cc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)ccc1F.

What is the InChIKey of methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate?

The InChIKey is VJOZIYYPRWUDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-21(28)25-18-11-14(4-5-17(18)22)20(27)26-9-6-13(7-10-26)16-12-24-19-15(16)3-2-8-23-19/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,23,24)(H,25,28).

What are the key properties of methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate?

methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 396.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 162749416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).