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

C46H43Cl3F2N6O4 — CID 157393923

IUPACbis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride
SMILESCOc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/2C23H21ClFN3O2.ClH/c2*1-30-19-7-6-16(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;/h2*2-8,12-13,18H,9-11H2,1H3,(H2,26,29);1H/t2*18-;/m00./s1
InChIKeyZVXBPOIRYTZXBZ-IJBYHFJWSA-N
MW888.24 g/mol
LogP8.83
Rot. Bonds12

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

bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride (PubChem CID 157393923) has the molecular formula C46H43Cl3F2N6O4 and a molecular weight of 888.24 g/mol. Its IUPAC name is bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride.

Molecular Properties

Compound Namebis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride
PubChem CID157393923
Molecular FormulaC46H43Cl3F2N6O4
Molecular Weight888.24 g/mol
Exact Mass886.24
IUPAC Namebis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride
SMILESCOc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/2C23H21ClFN3O2.ClH/c2*1-30-19-7-6-16(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;/h2*2-8,12-13,18H,9-11H2,1H3,(H2,26,29);1H/t2*18-;/m00./s1
InChIKeyZVXBPOIRYTZXBZ-IJBYHFJWSA-N
XLogP8.83
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.24
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
N-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-acetamide
CID 57703767
1-[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 57703801
2-{[5-(3'-Chloro-6-difluoromethoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-methyl-amino}-acetamide
CID 58019962
1-[4-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-piperazine
CID 58019969
4-[4-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
CID 58020017
1-[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-piperazine
CID 58020067
(S)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid amide
CID 58020095
N-[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]-2-(dimethylamino)acetamide
CID 58020101
4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide
CID 58020110

Frequently Asked Questions

What is the IUPAC name of bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride?
The IUPAC name of bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride (CID 157393923) is bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride.
What is the SMILES notation for bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride?
The canonical SMILES for bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride is COc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.Cl.
What is the InChIKey of bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride?
The InChIKey is ZVXBPOIRYTZXBZ-IJBYHFJWSA-N. The full InChI is InChI=1S/2C23H21ClFN3O2.ClH/c2*1-30-19-7-6-16(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;/h2*2-8,12-13,18H,9-11H2,1H3,(H2,26,29);1H/t2*18-;/m00./s1.
What are the key properties of bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride?
bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride has a molecular weight of 888.24 g/mol, XLogP of 8.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride is sourced from PubChem (CID 157393923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).