1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea

C21H24F3N7O2 — CID 171423977

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
SMILESCc1[nH]nc2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)cc12
InChIInChI=1S/C21H24F3N7O2/c1-12-16-9-15(10-25-18(16)28-27-12)31-6-4-14(5-7-31)30(3)20(33)26-17-8-13(21(22,23)24)11-29(2)19(17)32/h8-11,14H,4-7H2,1-3H3,(H,26,33)(H,25,27,28)
InChIKeyIOCVNXQQSFKELT-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.12
Rot. Bonds3

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (PubChem CID 171423977) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
PubChem CID171423977
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea
SMILESCc1[nH]nc2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)cc12
InChIInChI=1S/C21H24F3N7O2/c1-12-16-9-15(10-25-18(16)28-27-12)31-6-4-14(5-7-31)30(3)20(33)26-17-8-13(21(22,23)24)11-29(2)19(17)32/h8-11,14H,4-7H2,1-3H3,(H,26,33)(H,25,27,28)
InChIKeyIOCVNXQQSFKELT-UHFFFAOYSA-N
XLogP3.12
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Riociguat
CID 11304743
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449296
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
Tyk2-IN-5
CID 91809175
N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122630882
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
US10774086, Example 12
CID 134551927
US10407446, Example 13
CID 135151301
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457559
N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoropyridin-2-yl)-2-oxopyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea (CID 171423977) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is Cc1[nH]nc2ncc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)cc12.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea?
The InChIKey is IOCVNXQQSFKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-12-16-9-15(10-25-18(16)28-27-12)31-6-4-14(5-7-31)30(3)20(33)26-17-8-13(21(22,23)24)11-29(2)19(17)32/h8-11,14H,4-7H2,1-3H3,(H,26,33)(H,25,27,28).
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea has a molecular weight of 463.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]urea is sourced from PubChem (CID 171423977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).