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

C32H30ClFN6O2 — CID 67363289

IUPACtert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C32H30ClFN6O2/c1-32(2,3)42-31(41)39-11-8-24(9-12-39)40-19-22(18-37-40)20-13-21(17-35-16-20)26-15-29(27-14-23(33)6-7-28(27)34)38-30-25(26)5-4-10-36-30/h4-7,10,13-19,24H,8-9,11-12H2,1-3H3
InChIKeyWXAGMLBBFFLVBQ-UHFFFAOYSA-N
MW585.08 g/mol
LogP7.59
Rot. Bonds4

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

tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67363289) has the molecular formula C32H30ClFN6O2 and a molecular weight of 585.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67363289
Molecular FormulaC32H30ClFN6O2
Molecular Weight585.08 g/mol
Exact Mass584.21
IUPAC Nametert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C32H30ClFN6O2/c1-32(2,3)42-31(41)39-11-8-24(9-12-39)40-19-22(18-37-40)20-13-21(17-35-16-20)26-15-29(27-14-23(33)6-7-28(27)34)38-30-25(26)5-4-10-36-30/h4-7,10,13-19,24H,8-9,11-12H2,1-3H3
InChIKeyWXAGMLBBFFLVBQ-UHFFFAOYSA-N
XLogP7.59
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 57.59
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-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67363289) is tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-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-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WXAGMLBBFFLVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6O2/c1-32(2,3)42-31(41)39-11-8-24(9-12-39)40-19-22(18-37-40)20-13-21(17-35-16-20)26-15-29(27-14-23(33)6-7-28(27)34)38-30-25(26)5-4-10-36-30/h4-7,10,13-19,24H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 7.59, 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-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67363289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).