4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H22F3N9O — CID 90304200

IUPAC4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCCC2n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H22F3N9O/c1-37-18-3-2-4-19(17(18)12-34-37)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)35-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,35,39)
InChIKeySIMFVULLGBPDGX-UHFFFAOYSA-N
MW533.52 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90304200) has the molecular formula C26H22F3N9O and a molecular weight of 533.52 g/mol. Its IUPAC name is 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90304200
Molecular FormulaC26H22F3N9O
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC Name4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCCC2n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H22F3N9O/c1-37-18-3-2-4-19(17(18)12-34-37)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)35-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,35,39)
InChIKeySIMFVULLGBPDGX-UHFFFAOYSA-N
XLogP4.40
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90304200) is 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1ncc2c1CCCC2n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SIMFVULLGBPDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N9O/c1-37-18-3-2-4-19(17(18)12-34-37)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)35-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,35,39).
What are the key properties of 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 533.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90304200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).