[(5R,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 176684334

IUPAC[(5R,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
SMILESCc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)[C@H]2CNc2ccc(Cl)cn2)nn1C
InChIInChI=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
InChIKeyYLLMQSPIXATFBA-SWLSCSKDSA-N
MW495.89 g/mol
LogP3.31
Rot. Bonds5

About [(5R,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

[(5R,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 176684334) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is [(5R,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[(5R,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 CID176684334
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name[(5R,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
SMILESCc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)[C@H]2CNc2ccc(Cl)cn2)nn1C
InChIInChI=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
InChIKeyYLLMQSPIXATFBA-SWLSCSKDSA-N
XLogP3.31
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(5R,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 with MolForge

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Related Compounds

[(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
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684342
[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen
CID 176684480
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 176684329
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone
CID 176684262
[3-[dihydroxy-[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684376
(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen
CID 176684230
[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130342242
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 142567168
[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone
CID 176684468

Frequently Asked Questions

What is the IUPAC name of [(5R,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 [(5R,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 176684334) is [(5R,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 [(5R,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 [(5R,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)[C@H]2CNc2ccc(Cl)cn2)nn1C.
What is the InChIKey of [(5R,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-SWLSCSKDSA-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 [(5R,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?
[(5R,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 [(5R,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 176684334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).