tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate

C34H36FN5O3 — CID 72944328

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H36FN5O3/c1-34(2,3)43-33(41)39-12-10-23(11-13-39)28-9-8-24(16-31(28)42-4)25-15-29-30(19-37-32(29)36-17-25)26-18-38-40(21-26)20-22-6-5-7-27(35)14-22/h5-9,14-19,21,23H,10-13,20H2,1-4H3,(H,36,37)
InChIKeyVXXFHRNSHDEASW-UHFFFAOYSA-N
MW581.69 g/mol
LogP7.40
Rot. Bonds6

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 72944328) has the molecular formula C34H36FN5O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
PubChem CID72944328
Molecular FormulaC34H36FN5O3
Molecular Weight581.69 g/mol
Exact Mass581.28
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H36FN5O3/c1-34(2,3)43-33(41)39-12-10-23(11-13-39)28-9-8-24(16-31(28)42-4)25-15-29-30(19-37-32(29)36-17-25)26-18-38-40(21-26)20-22-6-5-7-27(35)14-22/h5-9,14-19,21,23H,10-13,20H2,1-4H3,(H,36,37)
InChIKeyVXXFHRNSHDEASW-UHFFFAOYSA-N
XLogP7.40
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate (CID 72944328) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate is COc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is VXXFHRNSHDEASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3/c1-34(2,3)43-33(41)39-12-10-23(11-13-39)28-9-8-24(16-31(28)42-4)25-15-29-30(19-37-32(29)36-17-25)26-18-38-40(21-26)20-22-6-5-7-27(35)14-22/h5-9,14-19,21,23H,10-13,20H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 72944328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).