2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C27H27F2N7O — CID 164859490

About 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164859490) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 164859490
• Molecular Formula: C27H27F2N7O
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: C=C1Nc2ncc(-c3cc4n(n3)CCC43CCN(C(=O)NC4(c5ccncc5)CCC4)C3)cc2C1(F)F
• InChI: InChI=1S/C27H27F2N7O/c1-17-27(28,29)20-13-18(15-31-23(20)32-17)21-14-22-25(8-12-36(22)34-21)7-11-35(16-25)24(37)33-26(5-2-6-26)19-3-9-30-10-4-19/h3-4,9-10,13-15H,1-2,5-8,11-12,16H2,(H,31,32)(H,33,37)
• InChIKey: AYQVNDNSYHWDPF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164859490) is 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is C=C1Nc2ncc(-c3cc4n(n3)CCC43CCN(C(=O)NC4(c5ccncc5)CCC4)C3)cc2C1(F)F.

What is the InChIKey of 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is AYQVNDNSYHWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-17-27(28,29)20-13-18(15-31-23(20)32-17)21-14-22-25(8-12-36(22)34-21)7-11-35(16-25)24(37)33-26(5-2-6-26)19-3-9-30-10-4-19/h3-4,9-10,13-15H,1-2,5-8,11-12,16H2,(H,31,32)(H,33,37).

What are the key properties of 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoro-2-methylidene-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).