2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine

C20H22F3N5O — CID 170743427

IUPAC2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1cc(C(F)(F)F)ccc1-n1cc2ccc(N[C@@H]3CCCN(C)C3)nc2n1
InChIInChI=1S/C20H22F3N5O/c1-27-9-3-4-15(12-27)24-18-8-5-13-11-28(26-19(13)25-18)16-7-6-14(20(21,22)23)10-17(16)29-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyYMYVCCUHUUKPLD-OAHLLOKOSA-N
MW405.42 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine

2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 170743427) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

Compound Name2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine
PubChem CID170743427
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1cc(C(F)(F)F)ccc1-n1cc2ccc(N[C@@H]3CCCN(C)C3)nc2n1
InChIInChI=1S/C20H22F3N5O/c1-27-9-3-4-15(12-27)24-18-8-5-13-11-28(26-19(13)25-18)16-7-6-14(20(21,22)23)10-17(16)29-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyYMYVCCUHUUKPLD-OAHLLOKOSA-N
XLogP3.95
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine?
The IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine (CID 170743427) is 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine.
What is the SMILES notation for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine?
The canonical SMILES for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine is COc1cc(C(F)(F)F)ccc1-n1cc2ccc(N[C@@H]3CCCN(C)C3)nc2n1.
What is the InChIKey of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine?
The InChIKey is YMYVCCUHUUKPLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-27-9-3-4-15(12-27)24-18-8-5-13-11-28(26-19(13)25-18)16-7-6-14(20(21,22)23)10-17(16)29-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine?
2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 405.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 170743427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).