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

C28H36FN9O2 — CID 157042119

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

N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042119) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 157042119
• Molecular Formula: C28H36FN9O2
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.30
• IUPAC Name: N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(CCF)C5)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/C28H36FN9O2/c1-18(39)32-24-13-20(6-9-30-24)40-21-12-22-26(31-15-21)34-27(36(22)5)33-25-14-23(28(2,3)4)38(35-25)17-19-7-10-37(16-19)11-8-29/h6,9,12-15,19H,7-8,10-11,16-17H2,1-5H3,(H,30,32,39)(H,31,33,34,35)/t19-/m1/s1
• InChIKey: DDULQGHZBGMVMO-LJQANCHMSA-N
• XLogP: 4.64
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157042119) is N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-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)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(CCF)C5)n4)n(C)c3c2)ccn1.

What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is DDULQGHZBGMVMO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-18(39)32-24-13-20(6-9-30-24)40-21-12-22-26(31-15-21)34-27(36(22)5)33-25-14-23(28(2,3)4)38(35-25)17-19-7-10-37(16-19)11-8-29/h6,9,12-15,19H,7-8,10-11,16-17H2,1-5H3,(H,30,32,39)(H,31,33,34,35)/t19-/m1/s1.

What are the key properties of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 4.64, 9 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)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).