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

C27H28F2N4O3 — CID 121248172

IUPAC2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIInChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyZQFNDBISEYQVRR-LOSJGSFVSA-N
MW494.54 g/mol
LogP4.64
Rot. Bonds8

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

2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide (PubChem CID 121248172) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
PubChem CID121248172
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIInChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyZQFNDBISEYQVRR-LOSJGSFVSA-N
XLogP4.64
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.64
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-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide (CID 121248172) is 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide is CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide?
The InChIKey is ZQFNDBISEYQVRR-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide?
2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide has a molecular weight of 494.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 121248172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).