2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride

C24H27ClF3N5O3 — CID 68935641

IUPAC2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride
SMILESCc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N5O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);1H/t16-;/m1./s1
InChIKeyLKEBIRXXAOGASK-PKLMIRHRSA-N
MW525.96 g/mol
LogP3.50
Rot. Bonds7

About 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride

2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 68935641) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride
PubChem CID68935641
Molecular FormulaC24H27ClF3N5O3
Molecular Weight525.96 g/mol
Exact Mass525.18
IUPAC Name2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride
SMILESCc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N5O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);1H/t16-;/m1./s1
InChIKeyLKEBIRXXAOGASK-PKLMIRHRSA-N
XLogP3.50
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride (CID 68935641) is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride is Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl.
What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is LKEBIRXXAOGASK-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H26F3N5O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);1H/t16-;/m1./s1.
What are the key properties of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride?
2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 525.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;hydrochloride is sourced from PubChem (CID 68935641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).