N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide

C26H20F2N6O — CID 52931655

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H20F2N6O/c27-22-8-5-17(10-23(22)28)13-32-26(35)21-2-1-9-29-25(21)30-12-16-3-6-18(7-4-16)19-11-20-15-33-34-24(20)31-14-19/h1-11,14-15H,12-13H2,(H,29,30)(H,32,35)(H,31,33,34)
InChIKeyKRTYPQFLYKCRMO-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.84
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 52931655) has the molecular formula C26H20F2N6O and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
PubChem CID52931655
Molecular FormulaC26H20F2N6O
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H20F2N6O/c27-22-8-5-17(10-23(22)28)13-32-26(35)21-2-1-9-29-25(21)30-12-16-3-6-18(7-4-16)19-11-20-15-33-34-24(20)31-14-19/h1-11,14-15H,12-13H2,(H,29,30)(H,32,35)(H,31,33,34)
InChIKeyKRTYPQFLYKCRMO-UHFFFAOYSA-N
XLogP4.84
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide (CID 52931655) is N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is KRTYPQFLYKCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O/c27-22-8-5-17(10-23(22)28)13-32-26(35)21-2-1-9-29-25(21)30-12-16-3-6-18(7-4-16)19-11-20-15-33-34-24(20)31-14-19/h1-11,14-15H,12-13H2,(H,29,30)(H,32,35)(H,31,33,34).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 52931655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).