cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C22H20ClFN4O3 — CID 172592476

About cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 172592476) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 172592476
• Molecular Formula: C22H20ClFN4O3
• Molecular Weight: 442.88 g/mol
• Exact Mass: 442.12
• IUPAC Name: cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCC[C@H](Nc2ncc(Cl)c(-c3cccc(-n4ccc(F)cc4=O)c3)n2)C1
• InChI: InChI=1S/C22H20ClFN4O3/c23-18-12-25-22(26-16-5-1-4-14(9-16)21(30)31)27-20(18)13-3-2-6-17(10-13)28-8-7-15(24)11-19(28)29/h2-3,6-8,10-12,14,16H,1,4-5,9H2,(H,30,31)(H,25,26,27)/t14-,16+/m1/s1
• InChIKey: SMGGTWALZRWTAQ-ZBFHGGJFSA-N
• XLogP: 4.14
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.88
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 172592476) is cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](Nc2ncc(Cl)c(-c3cccc(-n4ccc(F)cc4=O)c3)n2)C1.

What is the InChIKey of cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is SMGGTWALZRWTAQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-18-12-25-22(26-16-5-1-4-14(9-16)21(30)31)27-20(18)13-3-2-6-17(10-13)28-8-7-15(24)11-19(28)29/h2-3,6-8,10-12,14,16H,1,4-5,9H2,(H,30,31)(H,25,26,27)/t14-,16+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 442.88 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172592476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).