2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide

C25H21F2N5O2 — CID 138687243

IUPAC2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccncc3)c2)[C@H]1c1ccccc1
InChIInChI=1S/C25H21F2N5O2/c1-25(26,27)24(34)30-20-14-22(33)31(23(20)16-5-3-2-4-6-16)19-7-8-21-17(13-19)15-29-32(21)18-9-11-28-12-10-18/h2-13,15,20,23H,14H2,1H3,(H,30,34)/t20-,23+/m1/s1
InChIKeyVAFJSJLNQXGXPC-OFNKIYASSA-N
MW461.47 g/mol
LogP4.04
Rot. Bonds5

About 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide (PubChem CID 138687243) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide
PubChem CID138687243
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccncc3)c2)[C@H]1c1ccccc1
InChIInChI=1S/C25H21F2N5O2/c1-25(26,27)24(34)30-20-14-22(33)31(23(20)16-5-3-2-4-6-16)19-7-8-21-17(13-19)15-29-32(21)18-9-11-28-12-10-18/h2-13,15,20,23H,14H2,1H3,(H,30,34)/t20-,23+/m1/s1
InChIKeyVAFJSJLNQXGXPC-OFNKIYASSA-N
XLogP4.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide (CID 138687243) is 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide is CC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccncc3)c2)[C@H]1c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide?
The InChIKey is VAFJSJLNQXGXPC-OFNKIYASSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-25(26,27)24(34)30-20-14-22(33)31(23(20)16-5-3-2-4-6-16)19-7-8-21-17(13-19)15-29-32(21)18-9-11-28-12-10-18/h2-13,15,20,23H,14H2,1H3,(H,30,34)/t20-,23+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide has a molecular weight of 461.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138687243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).