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

C31H41F3N6O2 — CID 58464577

IUPACtrans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H41F3N6O2/c1-20(2)36-28(41)25-9-5-6-22(25)18-27-26(31(32,33)34)19-35-30(38-27)37-23-12-10-21(11-13-23)29(42)40-16-14-39(15-17-40)24-7-3-4-8-24/h10-13,19-20,22,24-25H,3-9,14-18H2,1-2H3,(H,36,41)(H,35,37,38)/t22-,25-/m0/s1
InChIKeyVTQBPZZLTGVVJL-DHLKQENFSA-N
MW586.70 g/mol
LogP5.42
Rot. Bonds8

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

trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464577) has the molecular formula C31H41F3N6O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-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-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464577
Molecular FormulaC31H41F3N6O2
Molecular Weight586.70 g/mol
Exact Mass586.32
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H41F3N6O2/c1-20(2)36-28(41)25-9-5-6-22(25)18-27-26(31(32,33)34)19-35-30(38-27)37-23-12-10-21(11-13-23)29(42)40-16-14-39(15-17-40)24-7-3-4-8-24/h10-13,19-20,22,24-25H,3-9,14-18H2,1-2H3,(H,36,41)(H,35,37,38)/t22-,25-/m0/s1
InChIKeyVTQBPZZLTGVVJL-DHLKQENFSA-N
XLogP5.42
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Defactinib
CID 25117126
Bafetinib
CID 11387605
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
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-{[(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
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-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-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464577) is trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-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-cyclopentylpiperazine-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-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is VTQBPZZLTGVVJL-DHLKQENFSA-N. The full InChI is InChI=1S/C31H41F3N6O2/c1-20(2)36-28(41)25-9-5-6-22(25)18-27-26(31(32,33)34)19-35-30(38-27)37-23-12-10-21(11-13-23)29(42)40-16-14-39(15-17-40)24-7-3-4-8-24/h10-13,19-20,22,24-25H,3-9,14-18H2,1-2H3,(H,36,41)(H,35,37,38)/t22-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 586.70 g/mol, XLogP of 5.42, 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-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).