tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H37F2N7O3 — CID 159465878

IUPACtert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C34H37F2N7O3/c1-34(2,3)46-33(44)42-11-9-28(10-12-42)43-20-25(18-40-43)23-15-29-24(17-38-31(29)37-16-23)13-21-5-7-27(41-30(21)36)8-6-22-14-26(35)19-39-32(22)45-4/h5,7,14-20,28H,6,8-13H2,1-4H3,(H,37,38)
InChIKeyOZTCOYXDWSOLIO-UHFFFAOYSA-N
MW629.71 g/mol
LogP6.45
Rot. Bonds8

About tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 159465878) has the molecular formula C34H37F2N7O3 and a molecular weight of 629.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID159465878
Molecular FormulaC34H37F2N7O3
Molecular Weight629.71 g/mol
Exact Mass629.29
IUPAC Nametert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C34H37F2N7O3/c1-34(2,3)46-33(44)42-11-9-28(10-12-42)43-20-25(18-40-43)23-15-29-24(17-38-31(29)37-16-23)13-21-5-7-27(41-30(21)36)8-6-22-14-26(35)19-39-32(22)45-4/h5,7,14-20,28H,6,8-13H2,1-4H3,(H,37,38)
InChIKeyOZTCOYXDWSOLIO-UHFFFAOYSA-N
XLogP6.45
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
Ethyl 3-(3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225585
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
US10759793, Example 19
CID 124125730
4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 162664280
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162669052
N-(1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl)-2-(3-cyclopropyl-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yloxy)acetamide
CID 67209282
(4S)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(6-methoxy-2-pyridinyl)-1,3-oxazolidin-2-one
CID 69933245
US10131667, Example 139
CID 86705702
tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 90412414
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90413514
US9796708, Example 463
CID 90419497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 159465878) is tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.
What is the InChIKey of tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OZTCOYXDWSOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O3/c1-34(2,3)46-33(44)42-11-9-28(10-12-42)43-20-25(18-40-43)23-15-29-24(17-38-31(29)37-16-23)13-21-5-7-27(41-30(21)36)8-6-22-14-26(35)19-39-32(22)45-4/h5,7,14-20,28H,6,8-13H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 629.71 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159465878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).