N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H33F3N6O3 — CID 123856321

IUPACN-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC(CCC(O)c1ccc(-c2cncnc2)cn1)NC1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H33F3N6O3/c1-2-23(7-9-26(39)25-8-6-20(15-35-25)21-13-33-18-34-14-21)37-24-10-11-38(17-24)27(40)16-36-28(41)19-4-3-5-22(12-19)29(30,31)32/h3-6,8,12-15,18,23-24,26,37,39H,2,7,9-11,16-17H2,1H3,(H,36,41)
InChIKeyYMRQRUWGIYGRJM-UHFFFAOYSA-N
MW570.62 g/mol
LogP3.77
Rot. Bonds11

About N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 123856321) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID123856321
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC NameN-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC(CCC(O)c1ccc(-c2cncnc2)cn1)NC1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H33F3N6O3/c1-2-23(7-9-26(39)25-8-6-20(15-35-25)21-13-33-18-34-14-21)37-24-10-11-38(17-24)27(40)16-36-28(41)19-4-3-5-22(12-19)29(30,31)32/h3-6,8,12-15,18,23-24,26,37,39H,2,7,9-11,16-17H2,1H3,(H,36,41)
InChIKeyYMRQRUWGIYGRJM-UHFFFAOYSA-N
XLogP3.77
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11192346
8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 91666625
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
Pyrimidylpyrrole, 9c
CID 44481491
Pyrimidylpyrrole, 9e
CID 44481492
Pyrimidylpyrrole, 10d
CID 44481494
Pyrimidylpyrrole, 9b
CID 44481768
Pyrimidylpyrrole, 9d
CID 44481769
Pyrimidylpyrrole, 10a
CID 44482037
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11319072
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 123856321) is N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCC(CCC(O)c1ccc(-c2cncnc2)cn1)NC1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YMRQRUWGIYGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-2-23(7-9-26(39)25-8-6-20(15-35-25)21-13-33-18-34-14-21)37-24-10-11-38(17-24)27(40)16-36-28(41)19-4-3-5-22(12-19)29(30,31)32/h3-6,8,12-15,18,23-24,26,37,39H,2,7,9-11,16-17H2,1H3,(H,36,41).
What are the key properties of N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 570.62 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123856321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).