ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate

C33H34ClFN4O5 — CID 146196806

IUPACethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1NCCCCOc1ccc(F)cc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H34ClFN4O5/c1-2-42-32(40)25-20-37-26-13-15-29(34)38-31(26)30(25)36-16-6-7-18-43-28-14-12-23(35)19-24(28)27-11-8-17-39(27)33(41)44-21-22-9-4-3-5-10-22/h3-5,9-10,12-15,19-20,27H,2,6-8,11,16-18,21H2,1H3,(H,36,37)
InChIKeyMRCCMPTUZKVSMB-UHFFFAOYSA-N
MW621.11 g/mol
LogP7.34
Rot. Bonds12

About ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate

ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate (PubChem CID 146196806) has the molecular formula C33H34ClFN4O5 and a molecular weight of 621.11 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate
PubChem CID146196806
Molecular FormulaC33H34ClFN4O5
Molecular Weight621.11 g/mol
Exact Mass620.22
IUPAC Nameethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1NCCCCOc1ccc(F)cc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H34ClFN4O5/c1-2-42-32(40)25-20-37-26-13-15-29(34)38-31(26)30(25)36-16-6-7-18-43-28-14-12-23(35)19-24(28)27-11-8-17-39(27)33(41)44-21-22-9-4-3-5-10-22/h3-5,9-10,12-15,19-20,27H,2,6-8,11,16-18,21H2,1H3,(H,36,37)
InChIKeyMRCCMPTUZKVSMB-UHFFFAOYSA-N
XLogP7.34
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate (CID 146196806) is ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)nc2c1NCCCCOc1ccc(F)cc1C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate?
The InChIKey is MRCCMPTUZKVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O5/c1-2-42-32(40)25-20-37-26-13-15-29(34)38-31(26)30(25)36-16-6-7-18-43-28-14-12-23(35)19-24(28)27-11-8-17-39(27)33(41)44-21-22-9-4-3-5-10-22/h3-5,9-10,12-15,19-20,27H,2,6-8,11,16-18,21H2,1H3,(H,36,37).
What are the key properties of ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 621.11 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-[4-fluoro-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)phenoxy]butylamino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 146196806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).