tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C27H31FN6O3 — CID 146569100

IUPACtert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-15-12-18(13-16-33)22-20(11-8-17-6-9-19(28)10-7-17)24(35)34(32-22)25-30-21-5-4-14-29-23(21)31-25/h4-7,9-10,14,18,32H,8,11-13,15-16H2,1-3H3,(H,29,30,31)
InChIKeyYYBOBOOHDKBWAG-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146569100) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146569100
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Nametert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-15-12-18(13-16-33)22-20(11-8-17-6-9-19(28)10-7-17)24(35)34(32-22)25-30-21-5-4-14-29-23(21)31-25/h4-7,9-10,14,18,32H,8,11-13,15-16H2,1-3H3,(H,29,30,31)
InChIKeyYYBOBOOHDKBWAG-UHFFFAOYSA-N
XLogP4.48
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146569100) is tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is YYBOBOOHDKBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-15-12-18(13-16-33)22-20(11-8-17-6-9-19(28)10-7-17)24(35)34(32-22)25-30-21-5-4-14-29-23(21)31-25/h4-7,9-10,14,18,32H,8,11-13,15-16H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146569100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).