3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one

C23H20ClF3N4O2 — CID 147525513

IUPAC3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one
SMILESC=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C23H20ClF3N4O2/c1-13(25)23-16-7-8-28-10-19(16)31(29-23)12-21(33)30-11-15(26)9-18(30)20(32)6-5-14-3-2-4-17(24)22(14)27/h2-4,7-8,10,15,18H,1,5-6,9,11-12H2/t15-,18+/m1/s1
InChIKeyFMABNZPRQHMXSN-QAPCUYQASA-N
MW476.89 g/mol
LogP4.30
Rot. Bonds7

About 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one

3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 147525513) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one
PubChem CID147525513
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one
SMILESC=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C23H20ClF3N4O2/c1-13(25)23-16-7-8-28-10-19(16)31(29-23)12-21(33)30-11-15(26)9-18(30)20(32)6-5-14-3-2-4-17(24)22(14)27/h2-4,7-8,10,15,18H,1,5-6,9,11-12H2/t15-,18+/m1/s1
InChIKeyFMABNZPRQHMXSN-QAPCUYQASA-N
XLogP4.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one (CID 147525513) is 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one is C=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cnccc12.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one?
The InChIKey is FMABNZPRQHMXSN-QAPCUYQASA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-13(25)23-16-7-8-28-10-19(16)31(29-23)12-21(33)30-11-15(26)9-18(30)20(32)6-5-14-3-2-4-17(24)22(14)27/h2-4,7-8,10,15,18H,1,5-6,9,11-12H2/t15-,18+/m1/s1.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one?
3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 476.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147525513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).