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

C27H31F5N8O3 — CID 170788605

IUPAC1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(=O)N1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1
InChIInChI=1S/C27H31F5N8O3/c1-15(41)39-7-4-16(5-8-39)22-19-11-18(12-33-23(19)36-35-22)40-9-6-21(26(28,29)14-40)38(3)25(43)34-20-10-17(27(30,31)32)13-37(2)24(20)42/h10-13,16,21H,4-9,14H2,1-3H3,(H,34,43)(H,33,35,36)/t21-/m1/s1
InChIKeyWCEFOGHTZXDDTF-OAQYLSRUSA-N
MW610.59 g/mol
LogP3.78
Rot. Bonds4

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

1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788605) has the molecular formula C27H31F5N8O3 and a molecular weight of 610.59 g/mol. Its IUPAC name is 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788605
Molecular FormulaC27H31F5N8O3
Molecular Weight610.59 g/mol
Exact Mass610.24
IUPAC Name1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(=O)N1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1
InChIInChI=1S/C27H31F5N8O3/c1-15(41)39-7-4-16(5-8-39)22-19-11-18(12-33-23(19)36-35-22)40-9-6-21(26(28,29)14-40)38(3)25(43)34-20-10-17(27(30,31)32)13-37(2)24(20)42/h10-13,16,21H,4-9,14H2,1-3H3,(H,34,43)(H,33,35,36)/t21-/m1/s1
InChIKeyWCEFOGHTZXDDTF-OAQYLSRUSA-N
XLogP3.78
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788605) is 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CC(=O)N1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1.
What is the InChIKey of 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is WCEFOGHTZXDDTF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31F5N8O3/c1-15(41)39-7-4-16(5-8-39)22-19-11-18(12-33-23(19)36-35-22)40-9-6-21(26(28,29)14-40)38(3)25(43)34-20-10-17(27(30,31)32)13-37(2)24(20)42/h10-13,16,21H,4-9,14H2,1-3H3,(H,34,43)(H,33,35,36)/t21-/m1/s1.
What are the key properties of 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 610.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-[3-(1-acetylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3,3-difluoropiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).