tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate

C32H42FN5O2 — CID 166940437

IUPACtert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(c1ccc2cnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3F)cc2n1)C1CCN(C)CC1
InChIInChI=1S/C32H42FN5O2/c1-21(22-12-15-37(5)16-13-22)27-10-9-24-19-34-30(18-29(24)35-27)36-28-11-8-23(17-26(28)33)25-7-6-14-38(20-25)31(39)40-32(2,3)4/h8-11,17-19,21-22,25H,6-7,12-16,20H2,1-5H3,(H,34,36)
InChIKeyWSIFOJGPYFLIHB-UHFFFAOYSA-N
MW547.72 g/mol
LogP7.07
Rot. Bonds5

About tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 166940437) has the molecular formula C32H42FN5O2 and a molecular weight of 547.72 g/mol. Its IUPAC name is tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID166940437
Molecular FormulaC32H42FN5O2
Molecular Weight547.72 g/mol
Exact Mass547.33
IUPAC Nametert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(c1ccc2cnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3F)cc2n1)C1CCN(C)CC1
InChIInChI=1S/C32H42FN5O2/c1-21(22-12-15-37(5)16-13-22)27-10-9-24-19-34-30(18-29(24)35-27)36-28-11-8-23(17-26(28)33)25-7-6-14-38(20-25)31(39)40-32(2,3)4/h8-11,17-19,21-22,25H,6-7,12-16,20H2,1-5H3,(H,34,36)
InChIKeyWSIFOJGPYFLIHB-UHFFFAOYSA-N
XLogP7.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-fluoro-4-piperidin-3-ylphenyl)-2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-amine
CID 166940435
tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane
CID 166514003
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
CID 90888831
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate (CID 166940437) is tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate is CC(c1ccc2cnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3F)cc2n1)C1CCN(C)CC1.
What is the InChIKey of tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is WSIFOJGPYFLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O2/c1-21(22-12-15-37(5)16-13-22)27-10-9-24-19-34-30(18-29(24)35-27)36-28-11-8-23(17-26(28)33)25-7-6-14-38(20-25)31(39)40-32(2,3)4/h8-11,17-19,21-22,25H,6-7,12-16,20H2,1-5H3,(H,34,36).
What are the key properties of tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 547.72 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 166940437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).