5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

C25H23ClFN3O2S — CID 10128065

IUPAC5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ncccc34)CC2)ccc1F
InChIInChI=1S/C25H23ClFN3O2S/c26-23-6-4-18(33-23)14-30-15-21(19-2-1-9-28-24(19)30)17-7-10-29(11-8-17)13-16-3-5-22(27)20(12-16)25(31)32/h1-6,9,12,15,17H,7-8,10-11,13-14H2,(H,31,32)
InChIKeyAEZGRUYZBOYVHR-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.02
Rot. Bonds6

About 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 10128065) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID10128065
Molecular FormulaC25H23ClFN3O2S
Molecular Weight484.00 g/mol
Exact Mass483.12
IUPAC Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ncccc34)CC2)ccc1F
InChIInChI=1S/C25H23ClFN3O2S/c26-23-6-4-18(33-23)14-30-15-21(19-2-1-9-28-24(19)30)17-7-10-29(11-8-17)13-16-3-5-22(27)20(12-16)25(31)32/h1-6,9,12,15,17H,7-8,10-11,13-14H2,(H,31,32)
InChIKeyAEZGRUYZBOYVHR-UHFFFAOYSA-N
XLogP6.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
6-(5-chlorothiophen-2-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 9505395
4-[2-[8-[(5-Chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
CID 56598109
4-[2-(3-Chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081641
3-{4-[1-(5-chloro-thiophen-2-ylmethyl)-6-fluoro-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic Acid
CID 10163021
5-[[4-(1-Butylpyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 17973014
5-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]thiophene-2-carboxylic acid
CID 89522899
5-[3-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-3-oxopropyl]thiophene-2-carboxylic acid
CID 89523104
5-[3-[8-[(2,4-Difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-3-oxopropyl]thiophene-2-carboxylic acid
CID 89523638
2-[3-Oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid
CID 121468513
3-[3-Oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid
CID 121468545
2-Methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468653

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 10128065) is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ncccc34)CC2)ccc1F.
What is the InChIKey of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is AEZGRUYZBOYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c26-23-6-4-18(33-23)14-30-15-21(19-2-1-9-28-24(19)30)17-7-10-29(11-8-17)13-16-3-5-22(27)20(12-16)25(31)32/h1-6,9,12,15,17H,7-8,10-11,13-14H2,(H,31,32).
What are the key properties of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 484.00 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 10128065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).