N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C25H22F3N5O — CID 24780651

IUPACN-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4)CC3)cc2)c2c(N)nn(C)c2n1
InChIInChI=1S/C25H22F3N5O/c1-14-13-19(20-21(29)32-33(2)22(20)30-14)15-3-9-18(10-4-15)31-23(34)24(11-12-24)16-5-7-17(8-6-16)25(26,27)28/h3-10,13H,11-12H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeyCIQXFMNVHONECO-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.22
Rot. Bonds4

About N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 24780651) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID24780651
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC NameN-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4)CC3)cc2)c2c(N)nn(C)c2n1
InChIInChI=1S/C25H22F3N5O/c1-14-13-19(20-21(29)32-33(2)22(20)30-14)15-3-9-18(10-4-15)31-23(34)24(11-12-24)16-5-7-17(8-6-16)25(26,27)28/h3-10,13H,11-12H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeyCIQXFMNVHONECO-UHFFFAOYSA-N
XLogP5.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 24780651) is N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cc1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4)CC3)cc2)c2c(N)nn(C)c2n1.
What is the InChIKey of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CIQXFMNVHONECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-14-13-19(20-21(29)32-33(2)22(20)30-14)15-3-9-18(10-4-15)31-23(34)24(11-12-24)16-5-7-17(8-6-16)25(26,27)28/h3-10,13H,11-12H2,1-2H3,(H2,29,32)(H,31,34).
What are the key properties of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24780651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).