fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate

C18H22ClFIN4O4S- — CID 165117564

IUPACfluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
SMILESC[I-][C@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H22ClFIN4O4S/c1-18(2,3)30(27)24-15(21-4)12-6-23-16(13-7-22-14(19)5-11(12)13)28-10-8-25(9-10)17(26)29-20/h5-7,10,15,24H,8-9H2,1-4H3/q-1/t15-,30?/m1/s1
InChIKeyVRUFEJVULWNXCB-BBUZXQMBSA-N
MW571.82 g/mol
LogP0.14
Rot. Bonds6

About fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate

fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate (PubChem CID 165117564) has the molecular formula C18H22ClFIN4O4S- and a molecular weight of 571.82 g/mol. Its IUPAC name is fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namefluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
PubChem CID165117564
Molecular FormulaC18H22ClFIN4O4S-
Molecular Weight571.82 g/mol
Exact Mass571.01
IUPAC Namefluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
SMILESC[I-][C@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H22ClFIN4O4S/c1-18(2,3)30(27)24-15(21-4)12-6-23-16(13-7-22-14(19)5-11(12)13)28-10-8-25(9-10)17(26)29-20/h5-7,10,15,24H,8-9H2,1-4H3/q-1/t15-,30?/m1/s1
InChIKeyVRUFEJVULWNXCB-BBUZXQMBSA-N
XLogP0.14
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.82
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate (CID 165117564) is fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate is C[I-][C@H](NS(=O)C(C)(C)C)c1cnc(OC2CN(C(=O)OF)C2)c2cnc(Cl)cc12.
What is the InChIKey of fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
The InChIKey is VRUFEJVULWNXCB-BBUZXQMBSA-N. The full InChI is InChI=1S/C18H22ClFIN4O4S/c1-18(2,3)30(27)24-15(21-4)12-6-23-16(13-7-22-14(19)5-11(12)13)28-10-8-25(9-10)17(26)29-20/h5-7,10,15,24H,8-9H2,1-4H3/q-1/t15-,30?/m1/s1.
What are the key properties of fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate?
fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate has a molecular weight of 571.82 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 165117564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).