[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone

C21H21ClF3N7O2 — CID 176684291

About [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone

[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone (PubChem CID 176684291) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
• PubChem CID: 176684291
• Molecular Formula: C21H21ClF3N7O2
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.14
• IUPAC Name: [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
• SMILES: Cc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)C2CNc2ccc(Cl)cn2)nn1C
• InChI: InChI=1S/C21H21ClF3N7O2/c1-11-17(19-28-7-14(23)8-29-19)18(30-31(11)3)20(33)32-10-21(24,25)34-12(2)15(32)9-27-16-5-4-13(22)6-26-16/h4-8,12,15H,9-10H2,1-3H3,(H,26,27)/t12-,15?/m0/s1
• InChIKey: YLLMQSPIXATFBA-SFVWDYPZSA-N
• XLogP: 3.31
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone?

The IUPAC name of [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone (CID 176684291) is [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone.

What is the SMILES notation for [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone?

The canonical SMILES for [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone is Cc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)C2CNc2ccc(Cl)cn2)nn1C.

What is the InChIKey of [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone?

The InChIKey is YLLMQSPIXATFBA-SFVWDYPZSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-11-17(19-28-7-14(23)8-29-19)18(30-31(11)3)20(33)32-10-21(24,25)34-12(2)15(32)9-27-16-5-4-13(22)6-26-16/h4-8,12,15H,9-10H2,1-3H3,(H,26,27)/t12-,15?/m0/s1.

What are the key properties of [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone?

[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone has a molecular weight of 495.89 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone is sourced from PubChem (CID 176684291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).