tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate

C22H29ClFN3O2 — CID 146430700

IUPACtert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)CCCCc2cc(Cl)c3cccnc3n2)C1
InChIInChI=1S/C22H29ClFN3O2/c1-22(2,3)29-21(28)27-12-10-15(14-27)19(24)9-5-4-7-16-13-18(23)17-8-6-11-25-20(17)26-16/h6,8,11,13,15,19H,4-5,7,9-10,12,14H2,1-3H3
InChIKeyOUVLMDWKYIWPOU-UHFFFAOYSA-N
MW421.94 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate (PubChem CID 146430700) has the molecular formula C22H29ClFN3O2 and a molecular weight of 421.94 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate
PubChem CID146430700
Molecular FormulaC22H29ClFN3O2
Molecular Weight421.94 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)CCCCc2cc(Cl)c3cccnc3n2)C1
InChIInChI=1S/C22H29ClFN3O2/c1-22(2,3)29-21(28)27-12-10-15(14-27)19(24)9-5-4-7-16-13-18(23)17-8-6-11-25-20(17)26-16/h6,8,11,13,15,19H,4-5,7,9-10,12,14H2,1-3H3
InChIKeyOUVLMDWKYIWPOU-UHFFFAOYSA-N
XLogP5.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 67508089
8-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 67508753
methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate
CID 73349013
5-Chloro-2-methyl-1,8-naphthyridine
CID 12266372
4-Chloro-2-Methyl-1,8-Naphthyridine
CID 53410088
6-Benzyl-5-chloro-2-methyl-[1,8]naphthyridine
CID 44403590
1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
Tert-butyl 4-((2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl)methyl)piperazine-1-carboxylate
CID 117704311
Tert-butyl 4-chloro-1,3,11-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8-tetraene-11-carboxylate
CID 165788111
Tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 16741499
Tert-butyl 2-ethylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 102162572
tert-butyl (3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 117624877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate (CID 146430700) is tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)CCCCc2cc(Cl)c3cccnc3n2)C1.
What is the InChIKey of tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate?
The InChIKey is OUVLMDWKYIWPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O2/c1-22(2,3)29-21(28)27-12-10-15(14-27)19(24)9-5-4-7-16-13-18(23)17-8-6-11-25-20(17)26-16/h6,8,11,13,15,19H,4-5,7,9-10,12,14H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate has a molecular weight of 421.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-chloro-1,8-naphthyridin-2-yl)-1-fluoropentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146430700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).