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

C23H21ClFN3O2 — CID 70227157

IUPAC(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(O)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H21ClFN3O2/c24-17-4-1-3-15(12-17)21-19(29)8-7-16(22(21)25)11-14-6-9-20(27-13-14)28-10-2-5-18(28)23(26)30/h1,3-4,6-9,12-13,18,29H,2,5,10-11H2,(H2,26,30)/t18-/m0/s1
InChIKeyBZLLDIHGXRXFRA-SFHVURJKSA-N
MW425.89 g/mol
LogP4.29
Rot. Bonds5

About (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 70227157) 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-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID70227157
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(O)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H21ClFN3O2/c24-17-4-1-3-15(12-17)21-19(29)8-7-16(22(21)25)11-14-6-9-20(27-13-14)28-10-2-5-18(28)23(26)30/h1,3-4,6-9,12-13,18,29H,2,5,10-11H2,(H2,26,30)/t18-/m0/s1
InChIKeyBZLLDIHGXRXFRA-SFHVURJKSA-N
XLogP4.29
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide (CID 70227157) is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(O)c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is BZLLDIHGXRXFRA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c24-17-4-1-3-15(12-17)21-19(29)8-7-16(22(21)25)11-14-6-9-20(27-13-14)28-10-2-5-18(28)23(26)30/h1,3-4,6-9,12-13,18,29H,2,5,10-11H2,(H2,26,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 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-hydroxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70227157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).