N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide

C27H28FN5O4 — CID 174199388

About N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide

N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 174199388) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 174199388
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3(F)CC3)ncc2C)cccc1-c1cnn(C2=CCCC23OCCO3)c1
• InChI: InChI=1S/C27H28FN5O4/c1-17-14-29-23(32-25(34)26(28)9-10-26)13-21(17)31-20-6-3-5-19(24(20)35-2)18-15-30-33(16-18)22-7-4-8-27(22)36-11-12-37-27/h3,5-7,13-16H,4,8-12H2,1-2H3,(H2,29,31,32,34)
• InChIKey: FKQBTHGUUJBERB-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide (CID 174199388) is N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide is COc1c(Nc2cc(NC(=O)C3(F)CC3)ncc2C)cccc1-c1cnn(C2=CCCC23OCCO3)c1.

What is the InChIKey of N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is FKQBTHGUUJBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-17-14-29-23(32-25(34)26(28)9-10-26)13-21(17)31-20-6-3-5-19(24(20)35-2)18-15-30-33(16-18)22-7-4-8-27(22)36-11-12-37-27/h3,5-7,13-16H,4,8-12H2,1-2H3,(H2,29,31,32,34).

What are the key properties of N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide?

N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 174199388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).