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

C21H24ClFN4O3 — CID 175680061

IUPAC6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOC1C[C@]2(CNc3ncc(-c4ccc(N)c(C(=O)N(C)C)c4F)c(Cl)c32)C[C@H]1O
InChIInChI=1S/C21H24ClFN4O3/c1-27(2)20(29)15-12(24)5-4-10(18(15)23)11-8-25-19-16(17(11)22)21(9-26-19)6-13(28)14(7-21)30-3/h4-5,8,13-14,28H,6-7,9,24H2,1-3H3,(H,25,26)/t13-,14?,21+/m1/s1
InChIKeyZEVQYIUGBRGURU-FBVQZCABSA-N
MW434.90 g/mol
LogP2.66
Rot. Bonds3

About 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 175680061) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID175680061
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOC1C[C@]2(CNc3ncc(-c4ccc(N)c(C(=O)N(C)C)c4F)c(Cl)c32)C[C@H]1O
InChIInChI=1S/C21H24ClFN4O3/c1-27(2)20(29)15-12(24)5-4-10(18(15)23)11-8-25-19-16(17(11)22)21(9-26-19)6-13(28)14(7-21)30-3/h4-5,8,13-14,28H,6-7,9,24H2,1-3H3,(H,25,26)/t13-,14?,21+/m1/s1
InChIKeyZEVQYIUGBRGURU-FBVQZCABSA-N
XLogP2.66
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 175680061) is 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is COC1C[C@]2(CNc3ncc(-c4ccc(N)c(C(=O)N(C)C)c4F)c(Cl)c32)C[C@H]1O.
What is the InChIKey of 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is ZEVQYIUGBRGURU-FBVQZCABSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-27(2)20(29)15-12(24)5-4-10(18(15)23)11-8-25-19-16(17(11)22)21(9-26-19)6-13(28)14(7-21)30-3/h4-5,8,13-14,28H,6-7,9,24H2,1-3H3,(H,25,26)/t13-,14?,21+/m1/s1.
What are the key properties of 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[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'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 434.90 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3R,3'R)-4-chloro-3'-hydroxy-4'-methoxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 175680061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).