N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide

C32H33F3N6O2 — CID 58396878

IUPACN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CC[C@H](N(C)C)C3)ccc2C)n1
InChIInChI=1S/C32H33F3N6O2/c1-5-29-36-15-12-25(38-29)24-7-6-14-37-31(24)43-28-17-21(9-8-20(28)2)30(42)39-26-18-22(32(33,34)35)10-11-27(26)41-16-13-23(19-41)40(3)4/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H,39,42)/t23-/m0/s1
InChIKeyAATRVMBHAHAOEO-QHCPKHFHSA-N
MW590.65 g/mol
LogP6.61
Rot. Bonds8

About N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide

N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide (PubChem CID 58396878) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide
PubChem CID58396878
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC NameN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CC[C@H](N(C)C)C3)ccc2C)n1
InChIInChI=1S/C32H33F3N6O2/c1-5-29-36-15-12-25(38-29)24-7-6-14-37-31(24)43-28-17-21(9-8-20(28)2)30(42)39-26-18-22(32(33,34)35)10-11-27(26)41-16-13-23(19-41)40(3)4/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H,39,42)/t23-/m0/s1
InChIKeyAATRVMBHAHAOEO-QHCPKHFHSA-N
XLogP6.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NG-25
CID 53340664
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide?
The IUPAC name of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide (CID 58396878) is N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide?
The canonical SMILES for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide is CCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CC[C@H](N(C)C)C3)ccc2C)n1.
What is the InChIKey of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide?
The InChIKey is AATRVMBHAHAOEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-5-29-36-15-12-25(38-29)24-7-6-14-37-31(24)43-28-17-21(9-8-20(28)2)30(42)39-26-18-22(32(33,34)35)10-11-27(26)41-16-13-23(19-41)40(3)4/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H,39,42)/t23-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide?
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide has a molecular weight of 590.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide is sourced from PubChem (CID 58396878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).