[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone

C21H21ClF3N7O2 — CID 176684468

IUPAC[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone
SMILESC[C@@H]1OCCN(C(=O)c2nn(C)cc2-c2ccc(Cl)cn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C21H21ClF3N7O2/c1-12-16(8-28-18-10-27-17(9-29-18)21(23,24)25)32(5-6-34-12)20(33)19-14(11-31(2)30-19)15-4-3-13(22)7-26-15/h3-4,7,9-12,16H,5-6,8H2,1-2H3,(H,28,29)/t12-,16?/m0/s1
InChIKeySLZKZVDWZPGIBQ-HKALDPMFSA-N
MW495.89 g/mol
LogP3.29
Rot. Bonds5

About [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone

[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone (PubChem CID 176684468) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone
PubChem CID176684468
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone
SMILESC[C@@H]1OCCN(C(=O)c2nn(C)cc2-c2ccc(Cl)cn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C21H21ClF3N7O2/c1-12-16(8-28-18-10-27-17(9-29-18)21(23,24)25)32(5-6-34-12)20(33)19-14(11-31(2)30-19)15-4-3-13(22)7-26-15/h3-4,7,9-12,16H,5-6,8H2,1-2H3,(H,28,29)/t12-,16?/m0/s1
InChIKeySLZKZVDWZPGIBQ-HKALDPMFSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[(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
[(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
[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
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341501
[(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 166648369
[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 176684524
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone
CID 147744852
[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
CID 146799879
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 138624144
[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 153062760

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone?
The IUPAC name of [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) is [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone is C[C@@H]1OCCN(C(=O)c2nn(C)cc2-c2ccc(Cl)cn2)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone?
The InChIKey is SLZKZVDWZPGIBQ-HKALDPMFSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-12-16(8-28-18-10-27-17(9-29-18)21(23,24)25)32(5-6-34-12)20(33)19-14(11-31(2)30-19)15-4-3-13(22)7-26-15/h3-4,7,9-12,16H,5-6,8H2,1-2H3,(H,28,29)/t12-,16?/m0/s1.
What are the key properties of [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone?
[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone has a molecular weight of 495.89 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 176684468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).