methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

C29H29N5O3 — CID 159742899

About methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 159742899) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 159742899
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4Cc4cncc(OC5CCC5)n4)nc3)cc2)CC1
• InChI: InChI=1S/C29H29N5O3/c1-34-26(14-22-16-30-18-27(33-22)37-23-4-3-5-23)24(17-32-34)25-11-8-20(15-31-25)19-6-9-21(10-7-19)29(12-13-29)28(35)36-2/h6-11,15-18,23H,3-5,12-14H2,1-2H3
• InChIKey: NCRIOTCLCUIATI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 159742899) is methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4Cc4cncc(OC5CCC5)n4)nc3)cc2)CC1.

What is the InChIKey of methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is NCRIOTCLCUIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-34-26(14-22-16-30-18-27(33-22)37-23-4-3-5-23)24(17-32-34)25-11-8-20(15-31-25)19-6-9-21(10-7-19)29(12-13-29)28(35)36-2/h6-11,15-18,23H,3-5,12-14H2,1-2H3.

What are the key properties of methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 159742899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).