2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid

C22H26F3N5O3 — CID 68698899

IUPAC2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(CC(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-12(2)27-20(33)15-4-3-5-17(15)29-19-16(22(23,24)25)11-26-21(30-19)28-14-8-6-13(7-9-14)10-18(31)32/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,27,33)(H,31,32)(H2,26,28,29,30)/t15-,17+/m0/s1
InChIKeyOQIQACRNXDBFHR-DOTOQJQBSA-N
MW465.48 g/mol
LogP3.97
Rot. Bonds8

About 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 68698899) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID68698899
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(CC(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-12(2)27-20(33)15-4-3-5-17(15)29-19-16(22(23,24)25)11-26-21(30-19)28-14-8-6-13(7-9-14)10-18(31)32/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,27,33)(H,31,32)(H2,26,28,29,30)/t15-,17+/m0/s1
InChIKeyOQIQACRNXDBFHR-DOTOQJQBSA-N
XLogP3.97
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid (CID 68698899) is 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(CC(=O)O)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is OQIQACRNXDBFHR-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-12(2)27-20(33)15-4-3-5-17(15)29-19-16(22(23,24)25)11-26-21(30-19)28-14-8-6-13(7-9-14)10-18(31)32/h6-9,11-12,15,17H,3-5,10H2,1-2H3,(H,27,33)(H,31,32)(H2,26,28,29,30)/t15-,17+/m0/s1.
What are the key properties of 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 465.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 68698899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).