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

C20H23F3N6O3 — CID 68696685

IUPAC5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)O)nc2)ncc1C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-10(2)26-17(30)12-4-3-5-14(12)28-16-13(20(21,22)23)9-25-19(29-16)27-11-6-7-15(18(31)32)24-8-11/h6-10,12,14H,3-5H2,1-2H3,(H,26,30)(H,31,32)(H2,25,27,28,29)/t12-,14+/m0/s1
InChIKeyLZVNLRJXKIMGAE-GXTWGEPZSA-N
MW452.44 g/mol
LogP3.44
Rot. Bonds7

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

5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid (PubChem CID 68696685) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
PubChem CID68696685
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)O)nc2)ncc1C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-10(2)26-17(30)12-4-3-5-14(12)28-16-13(20(21,22)23)9-25-19(29-16)27-11-6-7-15(18(31)32)24-8-11/h6-10,12,14H,3-5H2,1-2H3,(H,26,30)(H,31,32)(H2,25,27,28,29)/t12-,14+/m0/s1
InChIKeyLZVNLRJXKIMGAE-GXTWGEPZSA-N
XLogP3.44
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid (CID 68696685) is 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)O)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is LZVNLRJXKIMGAE-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-10(2)26-17(30)12-4-3-5-14(12)28-16-13(20(21,22)23)9-25-19(29-16)27-11-6-7-15(18(31)32)24-8-11/h6-10,12,14H,3-5H2,1-2H3,(H,26,30)(H,31,32)(H2,25,27,28,29)/t12-,14+/m0/s1.
What are the key properties of 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 68696685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).