6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

C21H24ClFN4O2 — CID 166034700

IUPAC6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@H](CO)C2)CN3)c1F
InChIInChI=1S/C21H24ClFN4O2/c1-27(2)20(29)15-14(24)4-3-12(18(15)23)13-8-25-19-16(17(13)22)21(10-26-19)6-5-11(7-21)9-28/h3-4,8,11,28H,5-7,9-10,24H2,1-2H3,(H,25,26)/t11-,21+/m1/s1
InChIKeyVQFVEKVOICRWIR-FIKIJFGZSA-N
MW418.90 g/mol
LogP3.28
Rot. Bonds3

About 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166034700) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID166034700
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@H](CO)C2)CN3)c1F
InChIInChI=1S/C21H24ClFN4O2/c1-27(2)20(29)15-14(24)4-3-12(18(15)23)13-8-25-19-16(17(13)22)21(10-26-19)6-5-11(7-21)9-28/h3-4,8,11,28H,5-7,9-10,24H2,1-2H3,(H,25,26)/t11-,21+/m1/s1
InChIKeyVQFVEKVOICRWIR-FIKIJFGZSA-N
XLogP3.28
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 166034700) is 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@H](CO)C2)CN3)c1F.
What is the InChIKey of 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is VQFVEKVOICRWIR-FIKIJFGZSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-27(2)20(29)15-14(24)4-3-12(18(15)23)13-8-25-19-16(17(13)22)21(10-26-19)6-5-11(7-21)9-28/h3-4,8,11,28H,5-7,9-10,24H2,1-2H3,(H,25,26)/t11-,21+/m1/s1.
What are the key properties of 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 418.90 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3R,3'R)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166034700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).