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

C27H26F3N7O2 — CID 118173541

IUPAC4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C27H26F3N7O2/c1-2-22(38)36-13-3-4-17(15-36)23-20-10-12-33-25(31)24(20)37(35-23)19-7-5-16(6-8-19)26(39)34-21-14-18(9-11-32-21)27(28,29)30/h5-12,14,17H,2-4,13,15H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1
InChIKeyZRLYMQQPMICQLO-QGZVFWFLSA-N
MW537.55 g/mol
LogP4.78
Rot. Bonds5

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

4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173541) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173541
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C27H26F3N7O2/c1-2-22(38)36-13-3-4-17(15-36)23-20-10-12-33-25(31)24(20)37(35-23)19-7-5-16(6-8-19)26(39)34-21-14-18(9-11-32-21)27(28,29)30/h5-12,14,17H,2-4,13,15H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1
InChIKeyZRLYMQQPMICQLO-QGZVFWFLSA-N
XLogP4.78
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.78
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-propanoylpiperidin-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-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173541) is 4-[7-amino-3-[(3R)-1-propanoylpiperidin-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-propanoylpiperidin-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-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZRLYMQQPMICQLO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-2-22(38)36-13-3-4-17(15-36)23-20-10-12-33-25(31)24(20)37(35-23)19-7-5-16(6-8-19)26(39)34-21-14-18(9-11-32-21)27(28,29)30/h5-12,14,17H,2-4,13,15H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1.
What are the key properties of 4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(3R)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 537.55 g/mol, XLogP of 4.78, 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-propanoylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).