trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C27H34F4N6O2 — CID 58464578

IUPACtrans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-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(C)CC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F4N6O2/c1-16(2)33-24(38)19-6-4-5-17(19)13-23-21(27(29,30)31)15-32-26(35-23)34-18-7-8-20(22(28)14-18)25(39)37-11-9-36(3)10-12-37/h7-8,14-17,19H,4-6,9-13H2,1-3H3,(H,33,38)(H,32,34,35)/t17-,19-/m0/s1
InChIKeyXQFMPJOQFPDCDP-HKUYNNGSSA-N
MW550.60 g/mol
LogP4.25
Rot. Bonds7

About trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464578) has the molecular formula C27H34F4N6O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464578
Molecular FormulaC27H34F4N6O2
Molecular Weight550.60 g/mol
Exact Mass550.27
IUPAC Nametrans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-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(C)CC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F4N6O2/c1-16(2)33-24(38)19-6-4-5-17(19)13-23-21(27(29,30)31)15-32-26(35-23)34-18-7-8-20(22(28)14-18)25(39)37-11-9-36(3)10-12-37/h7-8,14-17,19H,4-6,9-13H2,1-3H3,(H,33,38)(H,32,34,35)/t17-,19-/m0/s1
InChIKeyXQFMPJOQFPDCDP-HKUYNNGSSA-N
XLogP4.25
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

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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
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4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
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(S)-N-(2-(3-aminopiperidin-1-yl)-5-(trifluoromethyl)phenyl)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluorobenzamide
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N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464578) is trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-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-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-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(C)CC3)c(F)c2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is XQFMPJOQFPDCDP-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H34F4N6O2/c1-16(2)33-24(38)19-6-4-5-17(19)13-23-21(27(29,30)31)15-32-26(35-23)34-18-7-8-20(22(28)14-18)25(39)37-11-9-36(3)10-12-37/h7-8,14-17,19H,4-6,9-13H2,1-3H3,(H,33,38)(H,32,34,35)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 4.25, 7 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-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).