azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate

C46H46Cl2F2N6O6 — CID 158639544

IUPACazane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.N.O
InChIInChI=1S/C23H21ClFN3O2.C23H20ClFN2O3.H3N.H2O/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(27-13-14)28-10-9-18(28)23(26)29;1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;;/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29);2-8,12-13,18H,9-11H2,1H3,(H,28,29);1H3;1H2/t2*18-;;/m11../s1
InChIKeyJSCGXHGKPRWMFY-WDOUSAMNSA-N
MW887.81 g/mol
LogP8.35
Rot. Bonds12

About azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate

azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate (PubChem CID 158639544) has the molecular formula C46H46Cl2F2N6O6 and a molecular weight of 887.81 g/mol. Its IUPAC name is azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Nameazane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate
PubChem CID158639544
Molecular FormulaC46H46Cl2F2N6O6
Molecular Weight887.81 g/mol
Exact Mass886.28
IUPAC Nameazane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.N.O
InChIInChI=1S/C23H21ClFN3O2.C23H20ClFN2O3.H3N.H2O/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(27-13-14)28-10-9-18(28)23(26)29;1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;;/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29);2-8,12-13,18H,9-11H2,1H3,(H,28,29);1H3;1H2/t2*18-;;/m11../s1
InChIKeyJSCGXHGKPRWMFY-WDOUSAMNSA-N
XLogP8.35
TPSA197.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.81
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate with MolForge

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Related Compounds

(R)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 42610875
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide
CID 46213056
(S)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 57703695
{[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-methyl-amino}-acetic acid
CID 57703698
2-[Carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703702
2-[Acetyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703740
2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-(ethylcarbamoyl)amino]acetic acid
CID 57703742
2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703778
1-[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 57703801
(S)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid amide
CID 58020095
(R)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid amide
CID 58020127
2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide
CID 58020185

Frequently Asked Questions

What is the IUPAC name of azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate?
The IUPAC name of azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate (CID 158639544) is azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate.
What is the SMILES notation for azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate?
The canonical SMILES for azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate is COc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.N.O.
What is the InChIKey of azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate?
The InChIKey is JSCGXHGKPRWMFY-WDOUSAMNSA-N. The full InChI is InChI=1S/C23H21ClFN3O2.C23H20ClFN2O3.H3N.H2O/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(27-13-14)28-10-9-18(28)23(26)29;1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;;/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29);2-8,12-13,18H,9-11H2,1H3,(H,28,29);1H3;1H2/t2*18-;;/m11../s1.
What are the key properties of azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate?
azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate has a molecular weight of 887.81 g/mol, XLogP of 8.35, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;hydrate is sourced from PubChem (CID 158639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).