2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H19F6N7O — CID 88852307

IUPAC2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc12
InChIInChI=1S/C27H19F6N7O/c28-26(29,30)17-2-1-3-19(9-17)38-25(41)21-10-18(27(31,32)33)13-37-23(21)35-11-14-4-6-15(7-5-14)16-8-20-22(34)39-40-24(20)36-12-16/h1-10,12-13H,11H2,(H,35,37)(H,38,41)(H3,34,36,39,40)
InChIKeyQQPXSOAONQTRTK-UHFFFAOYSA-N
MW571.49 g/mol
LogP6.50
Rot. Bonds6

About 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 88852307) has the molecular formula C27H19F6N7O and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID88852307
Molecular FormulaC27H19F6N7O
Molecular Weight571.49 g/mol
Exact Mass571.16
IUPAC Name2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESNc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc12
InChIInChI=1S/C27H19F6N7O/c28-26(29,30)17-2-1-3-19(9-17)38-25(41)21-10-18(27(31,32)33)13-37-23(21)35-11-14-4-6-15(7-5-14)16-8-20-22(34)39-40-24(20)36-12-16/h1-10,12-13H,11H2,(H,35,37)(H,38,41)(H3,34,36,39,40)
InChIKeyQQPXSOAONQTRTK-UHFFFAOYSA-N
XLogP6.50
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 121316901
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 52931830
[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol
CID 162545814
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2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483
6-(pyridin-3-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109157892
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 88852307) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc12.
What is the InChIKey of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QQPXSOAONQTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N7O/c28-26(29,30)17-2-1-3-19(9-17)38-25(41)21-10-18(27(31,32)33)13-37-23(21)35-11-14-4-6-15(7-5-14)16-8-20-22(34)39-40-24(20)36-12-16/h1-10,12-13H,11H2,(H,35,37)(H,38,41)(H3,34,36,39,40).
What are the key properties of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 571.49 g/mol, XLogP of 6.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 88852307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).