4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C35H32F2N8O5S — CID 154462071

IUPAC4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)O)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C35H32F2N8O5S/c1-50-34-24(14-27(36)19-40-34)17-38-31-8-7-22(32(37)42-31)13-25-21-45(51(48,49)29-5-3-2-4-6-29)33-30(25)15-23(16-39-33)26-18-41-44(20-26)28-9-11-43(12-10-28)35(46)47/h2-8,14-16,18-21,28H,9-13,17H2,1H3,(H,38,42)(H,46,47)
InChIKeyXWSYLINGCGWTDO-UHFFFAOYSA-N
MW714.76 g/mol
LogP5.73
Rot. Bonds10

About 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 154462071) has the molecular formula C35H32F2N8O5S and a molecular weight of 714.76 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID154462071
Molecular FormulaC35H32F2N8O5S
Molecular Weight714.76 g/mol
Exact Mass714.22
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)O)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C35H32F2N8O5S/c1-50-34-24(14-27(36)19-40-34)17-38-31-8-7-22(32(37)42-31)13-25-21-45(51(48,49)29-5-3-2-4-6-29)33-30(25)15-23(16-39-33)26-18-41-44(20-26)28-9-11-43(12-10-28)35(46)47/h2-8,14-16,18-21,28H,9-13,17H2,1H3,(H,38,42)(H,46,47)
InChIKeyXWSYLINGCGWTDO-UHFFFAOYSA-N
XLogP5.73
TPSA157.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 122185269
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 122185270
1-[6-[5-[(4-Fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
CID 122185271
tert-butyl 4-[[(Z)-3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
CID 58259122
4-[4-(3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amino]-pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-pyrazol-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67198589
(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-{6-fluoro-5-[5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl]-pyridin-2-yl}-amine
CID 67198895
4-[4-(1-benzenesulfonyl-3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amino]-pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-pyrazol-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67200881
6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
CID 67200969
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
CID 67201829
Tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
CID 76748173
Tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89970351
(S)-1-(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxypyridin-2-yl)piperazin-1-yl)propan-2-ol
CID 90031140

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 154462071) is 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is COc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)O)CC5)c4)cc23)c(F)n1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XWSYLINGCGWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O5S/c1-50-34-24(14-27(36)19-40-34)17-38-31-8-7-22(32(37)42-31)13-25-21-45(51(48,49)29-5-3-2-4-6-29)33-30(25)15-23(16-39-33)26-18-41-44(20-26)28-9-11-43(12-10-28)35(46)47/h2-8,14-16,18-21,28H,9-13,17H2,1H3,(H,38,42)(H,46,47).
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 714.76 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154462071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).