2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

C26H22F3N5O3 — CID 138687288

IUPAC2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCn1cc(-n2ncc3cc(N4C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]4c4ccccc4F)ccc32)ccc1=O
InChIInChI=1S/C26H22F3N5O3/c1-26(28,29)25(37)31-20-12-23(36)33(24(20)18-5-3-4-6-19(18)27)16-7-9-21-15(11-16)13-30-34(21)17-8-10-22(35)32(2)14-17/h3-11,13-14,20,24H,12H2,1-2H3,(H,31,37)/t20-,24+/m1/s1
InChIKeyJEWRKENUIQWVRM-YKSBVNFPSA-N
MW509.49 g/mol
LogP3.48
Rot. Bonds5

About 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138687288) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138687288
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCn1cc(-n2ncc3cc(N4C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]4c4ccccc4F)ccc32)ccc1=O
InChIInChI=1S/C26H22F3N5O3/c1-26(28,29)25(37)31-20-12-23(36)33(24(20)18-5-3-4-6-19(18)27)16-7-9-21-15(11-16)13-30-34(21)17-8-10-22(35)32(2)14-17/h3-11,13-14,20,24H,12H2,1-2H3,(H,31,37)/t20-,24+/m1/s1
InChIKeyJEWRKENUIQWVRM-YKSBVNFPSA-N
XLogP3.48
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (CID 138687288) is 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is Cn1cc(-n2ncc3cc(N4C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]4c4ccccc4F)ccc32)ccc1=O.
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is JEWRKENUIQWVRM-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-26(28,29)25(37)31-20-12-23(36)33(24(20)18-5-3-4-6-19(18)27)16-7-9-21-15(11-16)13-30-34(21)17-8-10-22(35)32(2)14-17/h3-11,13-14,20,24H,12H2,1-2H3,(H,31,37)/t20-,24+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 509.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138687288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).