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

C28H28F2N4O4 — CID 44544409

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCCO)c2)c1)c1ccccc1
InChIInChI=1S/C28H28F2N4O4/c1-18(33-27(37)28(2,29)30)25(19-7-4-3-5-8-19)38-23-11-12-24-21(16-23)17-32-34(24)22-10-6-9-20(15-22)26(36)31-13-14-35/h3-12,15-18,25,35H,13-14H2,1-2H3,(H,31,36)(H,33,37)/t18-,25-/m0/s1
InChIKeyBVDBVBPVJAPKCI-BVZFJXPGSA-N
MW522.55 g/mol
LogP4.03
Rot. Bonds10

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

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 44544409) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID44544409
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCCO)c2)c1)c1ccccc1
InChIInChI=1S/C28H28F2N4O4/c1-18(33-27(37)28(2,29)30)25(19-7-4-3-5-8-19)38-23-11-12-24-21(16-23)17-32-34(24)22-10-6-9-20(15-22)26(36)31-13-14-35/h3-12,15-18,25,35H,13-14H2,1-2H3,(H,31,36)(H,33,37)/t18-,25-/m0/s1
InChIKeyBVDBVBPVJAPKCI-BVZFJXPGSA-N
XLogP4.03
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
CID 44544500
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
CID 57432099
N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide
CID 44544812
2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
CID 57452408
(2S)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 57432087
N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 87165310
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide
CID 68577966
N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 59339629
N-[(1R,2S)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-2,2-difluoropropanamide
CID 147552682
3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 68580029
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide
CID 59266708

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide (CID 44544409) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCCO)c2)c1)c1ccccc1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is BVDBVBPVJAPKCI-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-18(33-27(37)28(2,29)30)25(19-7-4-3-5-8-19)38-23-11-12-24-21(16-23)17-32-34(24)22-10-6-9-20(15-22)26(36)31-13-14-35/h3-12,15-18,25,35H,13-14H2,1-2H3,(H,31,36)(H,33,37)/t18-,25-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 522.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 44544409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).