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

C28H27F2N5O4 — CID 44544500

IUPACN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCC(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C28H27F2N5O4/c1-17(34-27(38)28(2,29)30)25(18-7-4-3-5-8-18)39-22-11-12-23-20(14-22)15-33-35(23)21-10-6-9-19(13-21)26(37)32-16-24(31)36/h3-15,17,25H,16H2,1-2H3,(H2,31,36)(H,32,37)(H,34,38)/t17-,25-/m0/s1
InChIKeyQWUZNPUCSLJBIK-GKVSMKOHSA-N
MW535.55 g/mol
LogP3.52
Rot. Bonds10

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

N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide (PubChem CID 44544500) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
PubChem CID44544500
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC NameN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCC(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C28H27F2N5O4/c1-17(34-27(38)28(2,29)30)25(18-7-4-3-5-8-18)39-22-11-12-23-20(14-22)15-33-35(23)21-10-6-9-19(13-21)26(37)32-16-24(31)36/h3-15,17,25H,16H2,1-2H3,(H2,31,36)(H,32,37)(H,34,38)/t17-,25-/m0/s1
InChIKeyQWUZNPUCSLJBIK-GKVSMKOHSA-N
XLogP3.52
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide (CID 44544500) is N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCC(N)=O)c2)c1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The InChIKey is QWUZNPUCSLJBIK-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-17(34-27(38)28(2,29)30)25(18-7-4-3-5-8-18)39-22-11-12-23-20(14-22)15-33-35(23)21-10-6-9-19(13-21)26(37)32-16-24(31)36/h3-15,17,25H,16H2,1-2H3,(H2,31,36)(H,32,37)(H,34,38)/t17-,25-/m0/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide has a molecular weight of 535.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide is sourced from PubChem (CID 44544500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).