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

C23H21ClFN3O2 — CID 58020095

IUPAC(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide
SMILESCOc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H21ClFN3O2/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/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29)/t18-/m0/s1
InChIKeyUMSDAHFHMZPVGW-SFHVURJKSA-N
MW425.89 g/mol
LogP4.20
Rot. Bonds6

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-carboxamide (PubChem CID 58020095) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide
PubChem CID58020095
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide
SMILESCOc1ccc(Cc2ccc(N3CC[C@H]3C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H21ClFN3O2/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/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29)/t18-/m0/s1
InChIKeyUMSDAHFHMZPVGW-SFHVURJKSA-N
XLogP4.20
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide (CID 58020095) is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide is 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?
The InChIKey is UMSDAHFHMZPVGW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/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/h2-8,12-13,18H,9-11H2,1H3,(H2,26,29)/t18-/m0/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-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58020095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).