3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C24H21F3N8O3 — CID 71222627

IUPAC3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1CCCN(C(=O)O)C1
InChIInChI=1S/C24H21F3N8O3/c25-24(26,27)15-7-8-29-17(10-15)32-22(36)14-5-3-13(4-6-14)19-18-20(28)30-12-31-21(18)35(33-19)16-2-1-9-34(11-16)23(37)38/h3-8,10,12,16H,1-2,9,11H2,(H,37,38)(H2,28,30,31)(H,29,32,36)
InChIKeySUPJHBRCBYSPLO-UHFFFAOYSA-N
MW526.48 g/mol
LogP4.06
Rot. Bonds4

About 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 71222627) has the molecular formula C24H21F3N8O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID71222627
Molecular FormulaC24H21F3N8O3
Molecular Weight526.48 g/mol
Exact Mass526.17
IUPAC Name3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1CCCN(C(=O)O)C1
InChIInChI=1S/C24H21F3N8O3/c25-24(26,27)15-7-8-29-17(10-15)32-22(36)14-5-3-13(4-6-14)19-18-20(28)30-12-31-21(18)35(33-19)16-2-1-9-34(11-16)23(37)38/h3-8,10,12,16H,1-2,9,11H2,(H,37,38)(H2,28,30,31)(H,29,32,36)
InChIKeySUPJHBRCBYSPLO-UHFFFAOYSA-N
XLogP4.06
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 71222627) is 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is SUPJHBRCBYSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O3/c25-24(26,27)15-7-8-29-17(10-15)32-22(36)14-5-3-13(4-6-14)19-18-20(28)30-12-31-21(18)35(33-19)16-2-1-9-34(11-16)23(37)38/h3-8,10,12,16H,1-2,9,11H2,(H,37,38)(H2,28,30,31)(H,29,32,36).
What are the key properties of 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 526.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71222627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).