(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide

C22H25ClFN5O2 — CID 146536737

About (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide

(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide (PubChem CID 146536737) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide
• PubChem CID: 146536737
• Molecular Formula: C22H25ClFN5O2
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.17
• IUPAC Name: (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F
• InChI: InChI=1S/C22H25ClFN5O2/c1-21(20(26)31)6-7-22(9-21)10-28-18-15(22)16(23)12(8-27-18)11-4-5-13(25)14(17(11)24)19(30)29(2)3/h4-5,8H,6-7,9-10,25H2,1-3H3,(H2,26,31)(H,27,28)/t21-,22-/m0/s1
• InChIKey: GZQHHAHIJAPECC-VXKWHMMOSA-N
• XLogP: 3.16
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide?

The IUPAC name of (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide (CID 146536737) is (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide.

What is the SMILES notation for (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide?

The canonical SMILES for (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F.

What is the InChIKey of (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide?

The InChIKey is GZQHHAHIJAPECC-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-21(20(26)31)6-7-22(9-21)10-28-18-15(22)16(23)12(8-27-18)11-4-5-13(25)14(17(11)24)19(30)29(2)3/h4-5,8H,6-7,9-10,25H2,1-3H3,(H2,26,31)(H,27,28)/t21-,22-/m0/s1.

What are the key properties of (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide?

(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chloro-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide is sourced from PubChem (CID 146536737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).