N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C33H33F5N6O4S — CID 89465588

IUPACN-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)Cc5cc(F)ccc5F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C33H33F5N6O4S/c1-43-12-8-19(9-13-43)20-2-4-24(27(17-20)44(32(46)33(36,37)38)23-10-14-48-15-11-23)31(45)40-30-29-26(41-42-30)6-7-28(39-29)49(47)18-21-16-22(34)3-5-25(21)35/h2-7,16-17,19,23H,8-15,18H2,1H3,(H2,40,41,42,45)
InChIKeyCPAAHYLUDDQNOV-UHFFFAOYSA-N
MW704.72 g/mol
LogP5.68
Rot. Bonds8

About N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465588) has the molecular formula C33H33F5N6O4S and a molecular weight of 704.72 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID89465588
Molecular FormulaC33H33F5N6O4S
Molecular Weight704.72 g/mol
Exact Mass704.22
IUPAC NameN-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)Cc5cc(F)ccc5F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C33H33F5N6O4S/c1-43-12-8-19(9-13-43)20-2-4-24(27(17-20)44(32(46)33(36,37)38)23-10-14-48-15-11-23)31(45)40-30-29-26(41-42-30)6-7-28(39-29)49(47)18-21-16-22(34)3-5-25(21)35/h2-7,16-17,19,23H,8-15,18H2,1H3,(H2,40,41,42,45)
InChIKeyCPAAHYLUDDQNOV-UHFFFAOYSA-N
XLogP5.68
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465588) is N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)Cc5cc(F)ccc5F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is CPAAHYLUDDQNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N6O4S/c1-43-12-8-19(9-13-43)20-2-4-24(27(17-20)44(32(46)33(36,37)38)23-10-14-48-15-11-23)31(45)40-30-29-26(41-42-30)6-7-28(39-29)49(47)18-21-16-22(34)3-5-25(21)35/h2-7,16-17,19,23H,8-15,18H2,1H3,(H2,40,41,42,45).
What are the key properties of N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 704.72 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-difluorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).