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

C₂₉H₃₆FN₉O₂ — CID 157041579

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

N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 157041579) has the molecular formula C₂₉H₃₆FN₉O₂ and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 157041579
• Molecular Formula: C₂₉H₃₆FN₉O₂
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.30
• IUPAC Name: N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• SMILES: Cn1c(Nc2cc(C(C)(C)C)n([C@@H]3CCN(CCF)C3)n2)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
• InChI: InChI=1S/C29H36FN9O2/c1-29(2,3)23-15-25(36-39(23)19-8-11-38(17-19)12-9-30)34-28-35-26-22(37(28)4)13-21(16-32-26)41-20-7-10-31-24(14-20)33-27(40)18-5-6-18/h7,10,13-16,18-19H,5-6,8-9,11-12,17H2,1-4H3,(H,31,33,40)(H,32,34,35,36)/t19-/m1/s1
• InChIKey: JMTBUVWAVDAJNY-LJQANCHMSA-N
• XLogP: 4.96
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.96
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]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 157041579) is N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is Cn1c(Nc2cc(C(C)(C)C)n([C@@H]3CCN(CCF)C3)n2)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21.

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

The InChIKey is JMTBUVWAVDAJNY-LJQANCHMSA-N. The full InChI is InChI=1S/C29H36FN9O2/c1-29(2,3)23-15-25(36-39(23)19-8-11-38(17-19)12-9-30)34-28-35-26-22(37(28)4)13-21(16-32-26)41-20-7-10-31-24(14-20)33-27(40)18-5-6-18/h7,10,13-16,18-19H,5-6,8-9,11-12,17H2,1-4H3,(H,31,33,40)(H,32,34,35,36)/t19-/m1/s1.

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

N-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 561.67 g/mol, XLogP of 4.96, 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]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 157041579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157041579 — identifiers, structure, computed properties (public domain)

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