tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C33H33FN6O2 — CID 71042967

IUPACtert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(F)c(-c2cc(-c3cncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)c3)c3cccnc3n2)c1
InChIInChI=1S/C33H33FN6O2/c1-21-7-8-29(34)28(14-21)30-16-27(26-6-5-11-36-31(26)38-30)23-15-22(17-35-18-23)24-19-37-40(20-24)25-9-12-39(13-10-25)32(41)42-33(2,3)4/h5-8,11,14-20,25H,9-10,12-13H2,1-4H3
InChIKeyUHSOTOHSRKPCFH-UHFFFAOYSA-N
MW564.67 g/mol
LogP7.24
Rot. Bonds4

About tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 71042967) has the molecular formula C33H33FN6O2 and a molecular weight of 564.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID71042967
Molecular FormulaC33H33FN6O2
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC Nametert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(F)c(-c2cc(-c3cncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)c3)c3cccnc3n2)c1
InChIInChI=1S/C33H33FN6O2/c1-21-7-8-29(34)28(14-21)30-16-27(26-6-5-11-36-31(26)38-30)23-15-22(17-35-18-23)24-19-37-40(20-24)25-9-12-39(13-10-25)32(41)42-33(2,3)4/h5-8,11,14-20,25H,9-10,12-13H2,1-4H3
InChIKeyUHSOTOHSRKPCFH-UHFFFAOYSA-N
XLogP7.24
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 71042967) is tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is Cc1ccc(F)c(-c2cc(-c3cncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)c3)c3cccnc3n2)c1.
What is the InChIKey of tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UHSOTOHSRKPCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2/c1-21-7-8-29(34)28(14-21)30-16-27(26-6-5-11-36-31(26)38-30)23-15-22(17-35-18-23)24-19-37-40(20-24)25-9-12-39(13-10-25)32(41)42-33(2,3)4/h5-8,11,14-20,25H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 564.67 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71042967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).