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

C29H29F2N5O4 — CID 44544812

IUPACN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N(C)CC(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C29H29F2N5O4/c1-18(34-28(39)29(2,30)31)26(19-8-5-4-6-9-19)40-23-12-13-24-21(15-23)16-33-36(24)22-11-7-10-20(14-22)27(38)35(3)17-25(32)37/h4-16,18,26H,17H2,1-3H3,(H2,32,37)(H,34,39)/t18-,26-/m0/s1
InChIKeyCTFYSFCTALLKFI-QYBDOPJKSA-N
MW549.58 g/mol
LogP3.86
Rot. Bonds10

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

N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide (PubChem CID 44544812) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide
PubChem CID44544812
Molecular FormulaC29H29F2N5O4
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC NameN-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N(C)CC(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C29H29F2N5O4/c1-18(34-28(39)29(2,30)31)26(19-8-5-4-6-9-19)40-23-12-13-24-21(15-23)16-33-36(24)22-11-7-10-20(14-22)27(38)35(3)17-25(32)37/h4-16,18,26H,17H2,1-3H3,(H2,32,37)(H,34,39)/t18-,26-/m0/s1
InChIKeyCTFYSFCTALLKFI-QYBDOPJKSA-N
XLogP3.86
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]benzamide
CID 44544500
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 44544409
(2S)-1-[3-[5-[(2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 143897072
(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-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
CID 57452408
N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 59339629
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
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
N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide
CID 44516657
[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid
CID 68528067

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]-N-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide (CID 44544812) is N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N(C)CC(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]-N-methylbenzamide?
The InChIKey is CTFYSFCTALLKFI-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-18(34-28(39)29(2,30)31)26(19-8-5-4-6-9-19)40-23-12-13-24-21(15-23)16-33-36(24)22-11-7-10-20(14-22)27(38)35(3)17-25(32)37/h4-16,18,26H,17H2,1-3H3,(H2,32,37)(H,34,39)/t18-,26-/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]-N-methylbenzamide?
N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide has a molecular weight of 549.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 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]-N-methylbenzamide is sourced from PubChem (CID 44544812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).