5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one

C64H87ClF2N16O6 — CID 167535251

About 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one

5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one (PubChem CID 167535251) has the molecular formula C64H87ClF2N16O6 and a molecular weight of 1249.95 g/mol. Its IUPAC name is 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one.

Molecular Properties

• Compound Name: 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one
• PubChem CID: 167535251
• Molecular Formula: C64H87ClF2N16O6
• Molecular Weight: 1249.95 g/mol
• Exact Mass: 1248.67
• IUPAC Name: 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one
• SMILES: CC(C)(C)c1cc(N)nn1C[C@@H]1CCN(CCF)C1.COCCC(=O)Cc1cc(Oc2cnc3nc(Cl)n(C)c3c2C)ccn1.COCCC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@H]5CCN(CCF)C5)n4)n(C)c3c2C)ccn1
• InChI: InChI=1S/C32H43FN8O3.C18H19ClN4O3.C14H25FN4/c1-21-26(44-25-7-11-34-23(16-25)15-24(42)9-14-43-6)18-35-30-29(21)39(5)31(37-30)36-28-17-27(32(2,3)4)41(38-28)20-22-8-12-40(19-22)13-10-33;1-11-15(10-21-17-16(11)23(2)18(19)22-17)26-14-4-6-20-12(9-14)8-13(24)5-7-25-3;1-14(2,3)12-8-13(16)17-19(12)10-11-4-6-18(9-11)7-5-15/h7,11,16-18,22H,8-10,12-15,19-20H2,1-6H3,(H,35,36,37,38);4,6,9-10H,5,7-8H2,1-3H3;8,11H,4-7,9-10H2,1-3H3,(H2,16,17)/t22-;;11-/m0.1/s1
• InChIKey: AMCAXHYQMGFTIV-GWPFZYLFSA-N
• XLogP: 10.46
• TPSA: 238.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.95
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]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one?

The IUPAC name of 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one (CID 167535251) is 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one.

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

The canonical SMILES for 5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one is CC(C)(C)c1cc(N)nn1C[C@@H]1CCN(CCF)C1.COCCC(=O)Cc1cc(Oc2cnc3nc(Cl)n(C)c3c2C)ccn1.COCCC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@H]5CCN(CCF)C5)n4)n(C)c3c2C)ccn1.

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

The InChIKey is AMCAXHYQMGFTIV-GWPFZYLFSA-N. The full InChI is InChI=1S/C32H43FN8O3.C18H19ClN4O3.C14H25FN4/c1-21-26(44-25-7-11-34-23(16-25)15-24(42)9-14-43-6)18-35-30-29(21)39(5)31(37-30)36-28-17-27(32(2,3)4)41(38-28)20-22-8-12-40(19-22)13-10-33;1-11-15(10-21-17-16(11)23(2)18(19)22-17)26-14-4-6-20-12(9-14)8-13(24)5-7-25-3;1-14(2,3)12-8-13(16)17-19(12)10-11-4-6-18(9-11)7-5-15/h7,11,16-18,22H,8-10,12-15,19-20H2,1-6H3,(H,35,36,37,38);4,6,9-10H,5,7-8H2,1-3H3;8,11H,4-7,9-10H2,1-3H3,(H2,16,17)/t22-;;11-/m0.1/s1.

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

5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one has a molecular weight of 1249.95 g/mol, XLogP of 10.46, 24 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]methyl]pyrazol-3-amine;1-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-4-methoxybutan-2-one;1-[4-(2-chloro-1,7-dimethylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-4-methoxybutan-2-one is sourced from PubChem (CID 167535251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).