tert-butyl 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-carboxylate

C39H40F2N8O5S — CID 67200881

IUPACtert-butyl 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-carboxylate
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C39H40F2N8O5S/c1-39(2,3)54-38(50)47-14-12-31(13-15-47)48-23-29(21-45-48)26-18-33-28(24-49(36(33)43-19-26)55(51,52)32-8-6-5-7-9-32)16-25-10-11-34(46-35(25)41)42-20-27-17-30(40)22-44-37(27)53-4/h5-11,17-19,21-24,31H,12-16,20H2,1-4H3,(H,42,46)
InChIKeyIBWZWAVJHCXIJI-UHFFFAOYSA-N
MW770.86 g/mol
LogP6.99
Rot. Bonds10

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 67200881) has the molecular formula C39H40F2N8O5S and a molecular weight of 770.86 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID67200881
Molecular FormulaC39H40F2N8O5S
Molecular Weight770.86 g/mol
Exact Mass770.28
IUPAC Nametert-butyl 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-carboxylate
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C39H40F2N8O5S/c1-39(2,3)54-38(50)47-14-12-31(13-15-47)48-23-29(21-45-48)26-18-33-28(24-49(36(33)43-19-26)55(51,52)32-8-6-5-7-9-32)16-25-10-11-34(46-35(25)41)42-20-27-17-30(40)22-44-37(27)53-4/h5-11,17-19,21-24,31H,12-16,20H2,1-4H3,(H,42,46)
InChIKeyIBWZWAVJHCXIJI-UHFFFAOYSA-N
XLogP6.99
TPSA146.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90114392
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
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
4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-piperazine-1-carboxamide
CID 86718037
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
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxy phenyl)piperazine-1-carboxylate
CID 90030785
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-methoxyphenyl)piperazine-1-carboxylate
CID 90031001
tert-butyl 3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-5-(6-methoxy-5-(methyl sulfonamido)pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
CID 90031029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 67200881) is tert-butyl 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-carboxylate.
What is the SMILES notation for tert-butyl 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-carboxylate?
The canonical SMILES for tert-butyl 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-carboxylate is COc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.
What is the InChIKey of tert-butyl 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-carboxylate?
The InChIKey is IBWZWAVJHCXIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N8O5S/c1-39(2,3)54-38(50)47-14-12-31(13-15-47)48-23-29(21-45-48)26-18-33-28(24-49(36(33)43-19-26)55(51,52)32-8-6-5-7-9-32)16-25-10-11-34(46-35(25)41)42-20-27-17-30(40)22-44-37(27)53-4/h5-11,17-19,21-24,31H,12-16,20H2,1-4H3,(H,42,46).
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 770.86 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 67200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).