3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide

C30H28F2N4O5 — CID 57432086

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1
InChIInChI=1S/C30H28F2N4O5/c1-18(34-29(39)30(2,31)32)26(19-7-4-3-5-8-19)41-23-11-12-25-21(16-23)17-33-36(25)22-10-6-9-20(15-22)27(37)35-24-13-14-40-28(24)38/h3-12,15-18,24,26H,13-14H2,1-2H3,(H,34,39)(H,35,37)/t18-,24+,26-/m0/s1
InChIKeyMBCRCHXSBWAXDE-FODJJAHYSA-N
MW562.57 g/mol
LogP4.35
Rot. Bonds9

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide (PubChem CID 57432086) has the molecular formula C30H28F2N4O5 and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide
PubChem CID57432086
Molecular FormulaC30H28F2N4O5
Molecular Weight562.57 g/mol
Exact Mass562.20
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1
InChIInChI=1S/C30H28F2N4O5/c1-18(34-29(39)30(2,31)32)26(19-7-4-3-5-8-19)41-23-11-12-25-21(16-23)17-33-36(25)22-10-6-9-20(15-22)27(37)35-24-13-14-40-28(24)38/h3-12,15-18,24,26H,13-14H2,1-2H3,(H,34,39)(H,35,37)/t18-,24+,26-/m0/s1
InChIKeyMBCRCHXSBWAXDE-FODJJAHYSA-N
XLogP4.35
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
3-(5-((1R,2S)-2-(2,2-difluoropropanamido)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propoxy)-1H-indazol-1-yl)-N-((R)-tetrahydrofuran-3-yl)benzamide
CID 67041274
Velsecorat
CID 139593415
(+/-)-3-(4-(1-(4-(4,5,6,7-tetrahydro-2H-indazol-2-yl)phenoxy)butyl)benzamido)propanoic acid
CID 68178614
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-propan-2-yl]-2,2-dimethyl-propanamide
CID 25011854
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-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 25013490

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide (CID 57432086) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide?
The InChIKey is MBCRCHXSBWAXDE-FODJJAHYSA-N. The full InChI is InChI=1S/C30H28F2N4O5/c1-18(34-29(39)30(2,31)32)26(19-7-4-3-5-8-19)41-23-11-12-25-21(16-23)17-33-36(25)22-10-6-9-20(15-22)27(37)35-24-13-14-40-28(24)38/h3-12,15-18,24,26H,13-14H2,1-2H3,(H,34,39)(H,35,37)/t18-,24+,26-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide has a molecular weight of 562.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[(3R)-2-oxooxolan-3-yl]benzamide is sourced from PubChem (CID 57432086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).