trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C28H37F3N6O2 — CID 58464623

IUPACtrans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)CC1
InChIInChI=1S/C28H37F3N6O2/c1-4-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)34-27-32-17-23(28(29,30)31)24(35-27)16-20-6-5-7-22(20)25(38)33-18(2)3/h8-11,17-18,20,22H,4-7,12-16H2,1-3H3,(H,33,38)(H,32,34,35)/t20-,22-/m0/s1
InChIKeySWKDQYSXOISPJB-UNMCSNQZSA-N
MW546.64 g/mol
LogP4.50
Rot. Bonds8

About trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464623) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464623
Molecular FormulaC28H37F3N6O2
Molecular Weight546.64 g/mol
Exact Mass546.29
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)CC1
InChIInChI=1S/C28H37F3N6O2/c1-4-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)34-27-32-17-23(28(29,30)31)24(35-27)16-20-6-5-7-22(20)25(38)33-18(2)3/h8-11,17-18,20,22H,4-7,12-16H2,1-3H3,(H,33,38)(H,32,34,35)/t20-,22-/m0/s1
InChIKeySWKDQYSXOISPJB-UNMCSNQZSA-N
XLogP4.50
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide 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

Defactinib
CID 25117126
Bafetinib
CID 11387605
Olorofim
CID 91885568
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 11302050
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
Type II inhibitor, 2
CID 11518032
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
(S)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluoro-N-(2-(3-(methylamino)piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109020

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464623) is trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is SWKDQYSXOISPJB-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-4-36-12-14-37(15-13-36)26(39)19-8-10-21(11-9-19)34-27-32-17-23(28(29,30)31)24(35-27)16-20-6-5-7-22(20)25(38)33-18(2)3/h8-11,17-18,20,22H,4-7,12-16H2,1-3H3,(H,33,38)(H,32,34,35)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).