N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C30H33F3N6O3 — CID 11342253

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C1CCC(O)(c2ccc(-c3cnccn3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H33F3N6O3/c1-38(23-7-10-29(42,11-8-23)26-6-5-21(16-36-26)25-17-34-12-13-35-25)24-9-14-39(19-24)27(40)18-37-28(41)20-3-2-4-22(15-20)30(31,32)33/h2-6,12-13,15-17,23-24,42H,7-11,14,18-19H2,1H3,(H,37,41)/t23?,24-,29?/m0/s1
InChIKeyWZOCWXHDCSLAAD-IDPZRHLESA-N
MW582.63 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11342253) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11342253
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C1CCC(O)(c2ccc(-c3cnccn3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H33F3N6O3/c1-38(23-7-10-29(42,11-8-23)26-6-5-21(16-36-26)25-17-34-12-13-35-25)24-9-14-39(19-24)27(40)18-37-28(41)20-3-2-4-22(15-20)30(31,32)33/h2-6,12-13,15-17,23-24,42H,7-11,14,18-19H2,1H3,(H,37,41)/t23?,24-,29?/m0/s1
InChIKeyWZOCWXHDCSLAAD-IDPZRHLESA-N
XLogP3.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11342253) is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C1CCC(O)(c2ccc(-c3cnccn3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WZOCWXHDCSLAAD-IDPZRHLESA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-38(23-7-10-29(42,11-8-23)26-6-5-21(16-36-26)25-17-34-12-13-35-25)24-9-14-39(19-24)27(40)18-37-28(41)20-3-2-4-22(15-20)30(31,32)33/h2-6,12-13,15-17,23-24,42H,7-11,14,18-19H2,1H3,(H,37,41)/t23?,24-,29?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 582.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11342253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).