5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone

C62H79ClF2N16O6 — CID 167655469

About 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone

5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone (PubChem CID 167655469) has the molecular formula C62H79ClF2N16O6 and a molecular weight of 1217.87 g/mol. Its IUPAC name is 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone.

Molecular Properties

• Compound Name: 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone
• PubChem CID: 167655469
• Molecular Formula: C62H79ClF2N16O6
• Molecular Weight: 1217.87 g/mol
• Exact Mass: 1216.60
• IUPAC Name: 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone
• SMILES: CC(C)(C)c1cc(N)nn1[C@@H]1CCN(CCF)C1.COc1c(Oc2ccnc(CC(=O)C3CC3)c2)cnc2nc(Cl)n(C)c12.COc1c(Oc2ccnc(CC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(C)C)n([C@@H]4CCN(CCF)C4)n3)n(C)c12
• InChI: InChI=1S/C31H39FN8O3.C18H17ClN4O3.C13H23FN4/c1-31(2,3)25-16-26(37-40(25)21-9-12-39(18-21)13-10-32)35-30-36-29-27(38(30)4)28(42-5)24(17-34-29)43-22-8-11-33-20(14-22)15-23(41)19-6-7-19;1-23-15-16(25-2)14(9-21-17(15)22-18(23)19)26-12-5-6-20-11(7-12)8-13(24)10-3-4-10;1-13(2,3)11-8-12(15)16-18(11)10-4-6-17(9-10)7-5-14/h8,11,14,16-17,19,21H,6-7,9-10,12-13,15,18H2,1-5H3,(H,34,35,36,37);5-7,9-10H,3-4,8H2,1-2H3;8,10H,4-7,9H2,1-3H3,(H2,15,16)/t21-;;10-/m1.1/s1
• InChIKey: REQQLUAHYMJZMA-VNCSKYAJSA-N
• XLogP: 10.46
• TPSA: 238.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.87
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone?

The IUPAC name of 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone (CID 167655469) is 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone.

What is the SMILES notation for 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone?

The canonical SMILES for 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone is CC(C)(C)c1cc(N)nn1[C@@H]1CCN(CCF)C1.COc1c(Oc2ccnc(CC(=O)C3CC3)c2)cnc2nc(Cl)n(C)c12.COc1c(Oc2ccnc(CC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(C)C)n([C@@H]4CCN(CCF)C4)n3)n(C)c12.

What is the InChIKey of 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone?

The InChIKey is REQQLUAHYMJZMA-VNCSKYAJSA-N. The full InChI is InChI=1S/C31H39FN8O3.C18H17ClN4O3.C13H23FN4/c1-31(2,3)25-16-26(37-40(25)21-9-12-39(18-21)13-10-32)35-30-36-29-27(38(30)4)28(42-5)24(17-34-29)43-22-8-11-33-20(14-22)15-23(41)19-6-7-19;1-23-15-16(25-2)14(9-21-17(15)22-18(23)19)26-12-5-6-20-11(7-12)8-13(24)10-3-4-10;1-13(2,3)11-8-12(15)16-18(11)10-4-6-17(9-10)7-5-14/h8,11,14,16-17,19,21H,6-7,9-10,12-13,15,18H2,1-5H3,(H,34,35,36,37);5-7,9-10H,3-4,8H2,1-2H3;8,10H,4-7,9H2,1-3H3,(H2,15,16)/t21-;;10-/m1.1/s1.

What are the key properties of 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone?

5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone has a molecular weight of 1217.87 g/mol, XLogP of 10.46, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-chloro-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone is sourced from PubChem (CID 167655469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).