4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H24F5N7O2 — CID 118173622

IUPAC4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H24F5N7O2/c29-27(30)13-20(27)26(42)39-11-1-2-16(14-39)22-19-8-10-36-24(34)23(19)40(38-22)18-5-3-15(4-6-18)25(41)37-21-12-17(7-9-35-21)28(31,32)33/h3-10,12,16,20H,1-2,11,13-14H2,(H2,34,36)(H,35,37,41)/t16-,20?/m1/s1
InChIKeyNVLKWXDJYKCDFL-QRIPLOBPSA-N
MW585.54 g/mol
LogP5.03
Rot. Bonds5

About 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173622) has the molecular formula C28H24F5N7O2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173622
Molecular FormulaC28H24F5N7O2
Molecular Weight585.54 g/mol
Exact Mass585.19
IUPAC Name4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H24F5N7O2/c29-27(30)13-20(27)26(42)39-11-1-2-16(14-39)22-19-8-10-36-24(34)23(19)40(38-22)18-5-3-15(4-6-18)25(41)37-21-12-17(7-9-35-21)28(31,32)33/h3-10,12,16,20H,1-2,11,13-14H2,(H2,34,36)(H,35,37,41)/t16-,20?/m1/s1
InChIKeyNVLKWXDJYKCDFL-QRIPLOBPSA-N
XLogP5.03
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173622) is 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NVLKWXDJYKCDFL-QRIPLOBPSA-N. The full InChI is InChI=1S/C28H24F5N7O2/c29-27(30)13-20(27)26(42)39-11-1-2-16(14-39)22-19-8-10-36-24(34)23(19)40(38-22)18-5-3-15(4-6-18)25(41)37-21-12-17(7-9-35-21)28(31,32)33/h3-10,12,16,20H,1-2,11,13-14H2,(H2,34,36)(H,35,37,41)/t16-,20?/m1/s1.
What are the key properties of 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 585.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).