6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide

C27H32ClFN6O2 — CID 146537088

About 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide

6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 146537088) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 146537088
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CN(CCN1CCOCC1)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)C2)CN3)c1F
• InChI: InChI=1S/C27H32ClFN6O2/c1-26(15-30)5-6-27(14-26)16-33-24-21(27)22(28)18(13-32-24)17-3-4-19(31)20(23(17)29)25(36)34(2)7-8-35-9-11-37-12-10-35/h3-4,13H,5-12,14,16,31H2,1-2H3,(H,32,33)/t26-,27-/m0/s1
• InChIKey: KHWZTLMNRLBVKN-SVBPBHIXSA-N
• XLogP: 3.90
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 146537088) is 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide is CN(CCN1CCOCC1)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)C2)CN3)c1F.

What is the InChIKey of 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is KHWZTLMNRLBVKN-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-26(15-30)5-6-27(14-26)16-33-24-21(27)22(28)18(13-32-24)17-3-4-19(31)20(23(17)29)25(36)34(2)7-8-35-9-11-37-12-10-35/h3-4,13H,5-12,14,16,31H2,1-2H3,(H,32,33)/t26-,27-/m0/s1.

What are the key properties of 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide?

6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 527.04 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(1'S,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 146537088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).