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

C33H36F2N8O3 — CID 67198589

IUPACtert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C33H36F2N8O3/c1-33(2,3)46-32(44)42-9-7-26(8-10-42)43-19-24(17-40-43)21-13-27-22(15-38-30(27)37-14-21)11-20-5-6-28(41-29(20)35)36-16-23-12-25(34)18-39-31(23)45-4/h5-6,12-15,17-19,26H,7-11,16H2,1-4H3,(H,36,41)(H,37,38)
InChIKeyYVUWBNISJIGOCQ-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67198589) has the molecular formula C33H36F2N8O3 and a molecular weight of 630.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67198589
Molecular FormulaC33H36F2N8O3
Molecular Weight630.70 g/mol
Exact Mass630.29
IUPAC Nametert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
InChIInChI=1S/C33H36F2N8O3/c1-33(2,3)46-32(44)42-9-7-26(8-10-42)43-19-24(17-40-43)21-13-27-22(15-38-30(27)37-14-21)11-20-5-6-28(41-29(20)35)36-16-23-12-25(34)18-39-31(23)45-4/h5-6,12-15,17-19,26H,7-11,16H2,1-4H3,(H,36,41)(H,37,38)
InChIKeyYVUWBNISJIGOCQ-UHFFFAOYSA-N
XLogP6.28
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67198589) is tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ncc(F)cc1CNc1ccc(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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YVUWBNISJIGOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N8O3/c1-33(2,3)46-32(44)42-9-7-26(8-10-42)43-19-24(17-40-43)21-13-27-22(15-38-30(27)37-14-21)11-20-5-6-28(41-29(20)35)36-16-23-12-25(34)18-39-31(23)45-4/h5-6,12-15,17-19,26H,7-11,16H2,1-4H3,(H,36,41)(H,37,38).
What are the key properties of tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-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-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[2-fluoro-6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67198589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).