2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid

C28H27Cl2F2N3O4 — CID 148817678

IUPAC2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
SMILESC=CC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)N4CC[C@H](CC(=O)O)[C@H](C)C4)c3Cl)n(C)c2n1
InChIInChI=1S/C28H27Cl2F2N3O4/c1-5-28(31,32)21-10-14(2)18-12-20(34(4)26(18)33-21)25(38)23-19(29)7-6-17(24(23)30)27(39)35-9-8-16(11-22(36)37)15(3)13-35/h5-7,10,12,15-16H,1,8-9,11,13H2,2-4H3,(H,36,37)/t15-,16-/m1/s1
InChIKeyORDTZQHICJYZNU-HZPDHXFCSA-N
MW578.44 g/mol
LogP6.27
Rot. Bonds7

About 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid

2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (PubChem CID 148817678) has the molecular formula C28H27Cl2F2N3O4 and a molecular weight of 578.44 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
PubChem CID148817678
Molecular FormulaC28H27Cl2F2N3O4
Molecular Weight578.44 g/mol
Exact Mass577.13
IUPAC Name2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
SMILESC=CC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)N4CC[C@H](CC(=O)O)[C@H](C)C4)c3Cl)n(C)c2n1
InChIInChI=1S/C28H27Cl2F2N3O4/c1-5-28(31,32)21-10-14(2)18-12-20(34(4)26(18)33-21)25(38)23-19(29)7-6-17(24(23)30)27(39)35-9-8-16(11-22(36)37)15(3)13-35/h5-7,10,12,15-16H,1,8-9,11,13H2,2-4H3,(H,36,37)/t15-,16-/m1/s1
InChIKeyORDTZQHICJYZNU-HZPDHXFCSA-N
XLogP6.27
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (CID 148817678) is 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is C=CC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)N4CC[C@H](CC(=O)O)[C@H](C)C4)c3Cl)n(C)c2n1.
What is the InChIKey of 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The InChIKey is ORDTZQHICJYZNU-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O4/c1-5-28(31,32)21-10-14(2)18-12-20(34(4)26(18)33-21)25(38)23-19(29)7-6-17(24(23)30)27(39)35-9-8-16(11-22(36)37)15(3)13-35/h5-7,10,12,15-16H,1,8-9,11,13H2,2-4H3,(H,36,37)/t15-,16-/m1/s1.
What are the key properties of 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid has a molecular weight of 578.44 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-[2,4-dichloro-3-[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylpyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 148817678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).