methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate

C34H34FN7O2 — CID 172558447

About methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 172558447) has the molecular formula C34H34FN7O2 and a molecular weight of 591.69 g/mol. Its IUPAC name is methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate
• PubChem CID: 172558447
• Molecular Formula: C34H34FN7O2
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.28
• IUPAC Name: methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate
• SMILES: COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
• InChI: InChI=1S/C34H34FN7O2/c1-20-26(18-39-42(20)19-34-13-21-9-22(14-34)11-23(10-21)15-34)27-17-38-32-25(30(27)33(43)44-2)6-8-41(32)24-12-28(35)31(37-16-24)40-29-5-3-4-7-36-29/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,36,37,40)
• InChIKey: WQLSDTVXQTVQCQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate?

The IUPAC name of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate (CID 172558447) is methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate.

What is the SMILES notation for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate?

The canonical SMILES for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1.

What is the InChIKey of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate?

The InChIKey is WQLSDTVXQTVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O2/c1-20-26(18-39-42(20)19-34-13-21-9-22(14-34)11-23(10-21)15-34)27-17-38-32-25(30(27)33(43)44-2)6-8-41(32)24-12-28(35)31(37-16-24)40-29-5-3-4-7-36-29/h3-8,12,16-18,21-23H,9-11,13-15,19H2,1-2H3,(H,36,37,40).

What are the key properties of methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate?

methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 172558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).