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

C30H29FN6O3 — CID 155924692

IUPACbenzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H29FN6O3/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34)
InChIKeyRCSCWUNMSSROPY-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.88
Rot. Bonds7

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

benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 155924692) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID155924692
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Namebenzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H29FN6O3/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34)
InChIKeyRCSCWUNMSSROPY-UHFFFAOYSA-N
XLogP4.88
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 155924692) is benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RCSCWUNMSSROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34).
What are the key properties of benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155924692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).