N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C26H30F2N8O3 — CID 157041760

IUPACN-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1
InChIInChI=1S/C26H30F2N8O3/c1-14(37)31-19-10-16(6-8-29-19)39-17-12-30-24-22(21(17)23(27)28)35(5)25(33-24)32-20-11-18(26(2,3)4)36(34-20)15-7-9-38-13-15/h6,8,10-12,15,23H,7,9,13H2,1-5H3,(H,29,31,37)(H,30,32,33,34)/t15-/m1/s1
InChIKeySCQMKGWSTAFENH-OAHLLOKOSA-N
MW540.58 g/mol
LogP5.25
Rot. Bonds7

About N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041760) has the molecular formula C26H30F2N8O3 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041760
Molecular FormulaC26H30F2N8O3
Molecular Weight540.58 g/mol
Exact Mass540.24
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1
InChIInChI=1S/C26H30F2N8O3/c1-14(37)31-19-10-16(6-8-29-19)39-17-12-30-24-22(21(17)23(27)28)35(5)25(33-24)32-20-11-18(26(2,3)4)36(34-20)15-7-9-38-13-15/h6,8,10-12,15,23H,7,9,13H2,1-5H3,(H,29,31,37)(H,30,32,33,34)/t15-/m1/s1
InChIKeySCQMKGWSTAFENH-OAHLLOKOSA-N
XLogP5.25
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide with MolForge

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Related Compounds

US10399985, Example 41
CID 118288257
Tyk2-IN-14
CID 138560421
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-morpholinopyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea
CID 44132694
1-(3-Tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197661
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251850
N-[6-[6-amino-5-(2-methoxyethoxy)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59252083
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-({(3S)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166692
US9815842, Example 94
CID 118540166
6-(6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-7-methoxyimidazo[1,2-a]-pyridin-3-yl)-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-pyridin-2-amine
CID 166961605
1-(4-(7-methoxy-3-(6-(((3R,4S)-4-(trifluoro-methyl)pyrrolidin-3-yl)-amino)pyridin-2-yl)-imidazo[1,2-a]pyridin-6-yl)-1 H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 166961617

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041760) is N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is SCQMKGWSTAFENH-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F2N8O3/c1-14(37)31-19-10-16(6-8-29-19)39-17-12-30-24-22(21(17)23(27)28)35(5)25(33-24)32-20-11-18(26(2,3)4)36(34-20)15-7-9-38-13-15/h6,8,10-12,15,23H,7,9,13H2,1-5H3,(H,29,31,37)(H,30,32,33,34)/t15-/m1/s1.
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 540.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).