4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid

C20H19ClFN3O2 — CID 169084061

IUPAC4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2c[nH]c3ccc(Cc4ccc(Cl)cc4F)nc23)CC1
InChIInChI=1S/C20H19ClFN3O2/c21-14-2-1-13(17(22)10-14)9-15-3-4-18-19(24-15)16(11-23-18)12-5-7-25(8-6-12)20(26)27/h1-4,10-12,23H,5-9H2,(H,26,27)
InChIKeyBXUZXXYYBNUHFX-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.80
Rot. Bonds3

About 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid

4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid (PubChem CID 169084061) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid
PubChem CID169084061
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2c[nH]c3ccc(Cc4ccc(Cl)cc4F)nc23)CC1
InChIInChI=1S/C20H19ClFN3O2/c21-14-2-1-13(17(22)10-14)9-15-3-4-18-19(24-15)16(11-23-18)12-5-7-25(8-6-12)20(26)27/h1-4,10-12,23H,5-9H2,(H,26,27)
InChIKeyBXUZXXYYBNUHFX-UHFFFAOYSA-N
XLogP4.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid (CID 169084061) is 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2c[nH]c3ccc(Cc4ccc(Cl)cc4F)nc23)CC1.
What is the InChIKey of 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is BXUZXXYYBNUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c21-14-2-1-13(17(22)10-14)9-15-3-4-18-19(24-15)16(11-23-18)12-5-7-25(8-6-12)20(26)27/h1-4,10-12,23H,5-9H2,(H,26,27).
What are the key properties of 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid?
4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 169084061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).