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

C46H41Cl2F2N5O5 — CID 158639545

IUPAC(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
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
InChIInChI=1S/C23H21ClFN3O2.C23H20ClFN2O3/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)/t2*18-/m00/s1
InChIKeyIAEVLLPPOFWTJE-LNPUJZQQSA-N
MW852.77 g/mol
LogP9.01
Rot. Bonds12

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

(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid (PubChem CID 158639545) has the molecular formula C46H41Cl2F2N5O5 and a molecular weight of 852.77 g/mol. Its IUPAC name is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
PubChem CID158639545
Molecular FormulaC46H41Cl2F2N5O5
Molecular Weight852.77 g/mol
Exact Mass851.25
IUPAC Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
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
InChIInChI=1S/C23H21ClFN3O2.C23H20ClFN2O3/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)/t2*18-/m00/s1
InChIKeyIAEVLLPPOFWTJE-LNPUJZQQSA-N
XLogP9.01
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.77
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid 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 (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid (CID 158639545) is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid 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.
What is the InChIKey of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The InChIKey is IAEVLLPPOFWTJE-LNPUJZQQSA-N. The full InChI is InChI=1S/C23H21ClFN3O2.C23H20ClFN2O3/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)/t2*18-/m00/s1.
What are the key properties of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid has a molecular weight of 852.77 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide;(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 158639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).