6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide

C26H28N6O5 — CID 170965504

About 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide (PubChem CID 170965504) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
• PubChem CID: 170965504
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)ncc2C(N)=O)cccc1-c1cnn([C@H]2CCC23OCCO3)c1
• InChI: InChI=1S/C26H28N6O5/c1-35-23-17(16-12-29-32(14-16)21-7-8-26(21)36-9-10-37-26)3-2-4-19(23)30-20-11-22(28-13-18(20)24(27)33)31-25(34)15-5-6-15/h2-4,11-15,21H,5-10H2,1H3,(H2,27,33)(H2,28,30,31,34)/t21-/m0/s1
• InChIKey: XDIMCOTYSJCXKE-NRFANRHFSA-N
• XLogP: 3.22
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide (CID 170965504) is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide is COc1c(Nc2cc(NC(=O)C3CC3)ncc2C(N)=O)cccc1-c1cnn([C@H]2CCC23OCCO3)c1.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide?

The InChIKey is XDIMCOTYSJCXKE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-35-23-17(16-12-29-32(14-16)21-7-8-26(21)36-9-10-37-26)3-2-4-19(23)30-20-11-22(28-13-18(20)24(27)33)31-25(34)15-5-6-15/h2-4,11-15,21H,5-10H2,1H3,(H2,27,33)(H2,28,30,31,34)/t21-/m0/s1.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide is sourced from PubChem (CID 170965504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).