trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C26H32F4N6O2 — CID 58464607

IUPACtrans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCF)n3)cc2)CC1
InChIInChI=1S/C26H32F4N6O2/c1-35-11-13-36(14-12-35)24(38)17-5-7-19(8-6-17)33-25-32-16-21(26(28,29)30)22(34-25)15-18-3-2-4-20(18)23(37)31-10-9-27/h5-8,16,18,20H,2-4,9-15H2,1H3,(H,31,37)(H,32,33,34)/t18-,20-/m0/s1
InChIKeyWDSPMGSBZROLTA-ICSRJNTNSA-N
MW536.57 g/mol
LogP3.67
Rot. Bonds8

About trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464607) has the molecular formula C26H32F4N6O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464607
Molecular FormulaC26H32F4N6O2
Molecular Weight536.57 g/mol
Exact Mass536.25
IUPAC Nametrans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCF)n3)cc2)CC1
InChIInChI=1S/C26H32F4N6O2/c1-35-11-13-36(14-12-35)24(38)17-5-7-19(8-6-17)33-25-32-16-21(26(28,29)30)22(34-25)15-18-3-2-4-20(18)23(37)31-10-9-27/h5-8,16,18,20H,2-4,9-15H2,1H3,(H,31,37)(H,32,33,34)/t18-,20-/m0/s1
InChIKeyWDSPMGSBZROLTA-ICSRJNTNSA-N
XLogP3.67
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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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CID 15950748

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464607) is trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCF)n3)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is WDSPMGSBZROLTA-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H32F4N6O2/c1-35-11-13-36(14-12-35)24(38)17-5-7-19(8-6-17)33-25-32-16-21(26(28,29)30)22(34-25)15-18-3-2-4-20(18)23(37)31-10-9-27/h5-8,16,18,20H,2-4,9-15H2,1H3,(H,31,37)(H,32,33,34)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).