N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C28H22F2N8O — CID 136945140

IUPACN-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2F)c1
InChIInChI=1S/C28H22F2N8O/c1-14(2)9-21(39)34-16-10-15(11-31-12-16)18-13-33-27-22(23(18)30)26(37-38-27)28-35-20-7-8-32-24(25(20)36-28)17-5-3-4-6-19(17)29/h3-8,10-14H,9H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38)
InChIKeyMYKIWYFZBLNCRG-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.89
Rot. Bonds6

About N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136945140) has the molecular formula C28H22F2N8O and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID136945140
Molecular FormulaC28H22F2N8O
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC NameN-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2F)c1
InChIInChI=1S/C28H22F2N8O/c1-14(2)9-21(39)34-16-10-15(11-31-12-16)18-13-33-27-22(23(18)30)26(37-38-27)28-35-20-7-8-32-24(25(20)36-28)17-5-3-4-6-19(17)29/h3-8,10-14H,9H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38)
InChIKeyMYKIWYFZBLNCRG-UHFFFAOYSA-N
XLogP5.89
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136945140) is N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2F)c1.
What is the InChIKey of N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is MYKIWYFZBLNCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8O/c1-14(2)9-21(39)34-16-10-15(11-31-12-16)18-13-33-27-22(23(18)30)26(37-38-27)28-35-20-7-8-32-24(25(20)36-28)17-5-3-4-6-19(17)29/h3-8,10-14H,9H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38).
What are the key properties of N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 524.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136945140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).