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

C28H30F2N4O3 — CID 121248214

IUPAC2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1O[C@H](c1ccccc1)[C@@H](NC(=O)C(C)(F)F)C(C)C
InChIInChI=1S/C28H30F2N4O3/c1-17(2)25(32-27(36)28(4,29)30)26(19-9-7-6-8-10-19)37-23-14-20-15-31-34(22(20)13-18(23)3)21-11-12-24(35)33(5)16-21/h6-17,25-26H,1-5H3,(H,32,36)/t25-,26+/m0/s1
InChIKeyQXCUTPVRHLJEHB-IZZNHLLZSA-N
MW508.57 g/mol
LogP4.95
Rot. Bonds8

About 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide (PubChem CID 121248214) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
PubChem CID121248214
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1O[C@H](c1ccccc1)[C@@H](NC(=O)C(C)(F)F)C(C)C
InChIInChI=1S/C28H30F2N4O3/c1-17(2)25(32-27(36)28(4,29)30)26(19-9-7-6-8-10-19)37-23-14-20-15-31-34(22(20)13-18(23)3)21-11-12-24(35)33(5)16-21/h6-17,25-26H,1-5H3,(H,32,36)/t25-,26+/m0/s1
InChIKeyQXCUTPVRHLJEHB-IZZNHLLZSA-N
XLogP4.95
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-N-((1S,2R)-2-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-2-(3-methoxyphenyl)-1-methylethyl)acetamide
CID 24825740
Merestinib
CID 44603533
Arry-371797
CID 46883775
Mizacorat
CID 121248172
2,2,2-Trifluoro-N-[(1r,2s)-1-{[1-(4-Fluorophenyl)-1h-Indazol-5-Yl]oxy}-1-Phenylpropan-2-Yl]acetamide
CID 25013322
Azd-2906
CID 25013811
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-propan-2-yl]-2,2-dimethyl-propanamide
CID 25011854
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-hydroxyphenyl)propan-2-yl]acetamide
CID 25012028
N-[(1R,2S)-1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-propan-2-yl]-2,2-dimethyl-propanamide
CID 25012190
N-((1S,2R)-2-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-methyl-2-phenylethyl)cyclopropanecarboxamide
CID 25013321
N-((1R,2S)-1-(1-(4-fluorophenyl)-1H-indazol-5-yloxy)-1-(4-methoxyphenyl)propan-2-yl)pivalamide
CID 25013326
N-[(1R,2S)-1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-propan-2-yl]-2-hydroxy-acetamide
CID 25013489

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide (CID 121248214) is 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-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-[6-methyl-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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1O[C@H](c1ccccc1)[C@@H](NC(=O)C(C)(F)F)C(C)C.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide?
The InChIKey is QXCUTPVRHLJEHB-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-17(2)25(32-27(36)28(4,29)30)26(19-9-7-6-8-10-19)37-23-14-20-15-31-34(22(20)13-18(23)3)21-11-12-24(35)33(5)16-21/h6-17,25-26H,1-5H3,(H,32,36)/t25-,26+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-methyl-1-[6-methyl-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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide has a molecular weight of 508.57 g/mol, XLogP of 4.95, 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-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxy-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 121248214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).