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

C22H23ClFN7O — CID 166034821

IUPAC6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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](c4ncn[nH]4)C2)CN3)c1F
InChIInChI=1S/C22H23ClFN7O/c1-31(2)21(32)15-14(25)4-3-12(18(15)24)13-8-26-20-16(17(13)23)22(9-27-20)6-5-11(7-22)19-28-10-29-30-19/h3-4,8,10-11H,5-7,9,25H2,1-2H3,(H,26,27)(H,28,29,30)/t11-,22-/m0/s1
InChIKeyWIGROTXXZJZZAY-SAHAZLINSA-N
MW455.93 g/mol
LogP3.57
Rot. Bonds3

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

6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166034821) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID166034821
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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](c4ncn[nH]4)C2)CN3)c1F
InChIInChI=1S/C22H23ClFN7O/c1-31(2)21(32)15-14(25)4-3-12(18(15)24)13-8-26-20-16(17(13)23)22(9-27-20)6-5-11(7-22)19-28-10-29-30-19/h3-4,8,10-11H,5-7,9,25H2,1-2H3,(H,26,27)(H,28,29,30)/t11-,22-/m0/s1
InChIKeyWIGROTXXZJZZAY-SAHAZLINSA-N
XLogP3.57
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-[(3R,3'S)-4-chloro-3'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 146536712
(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide
CID 146537536
6-amino-3-[(3S,3'S)-4-chloro-3'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 166034769
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
6-amino-3-[(3R,3'S)-3'-(5-amino-1,2,4-triazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 166034780
6-amino-3-[4-chloro-3'-(2-oxoimidazolidin-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 166034680
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
6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 166034701
6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 146537061
6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 166034589
6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 172836380
6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 172766540

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 166034821) is 6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)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](c4ncn[nH]4)C2)CN3)c1F.
What is the InChIKey of 6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is WIGROTXXZJZZAY-SAHAZLINSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-31(2)21(32)15-14(25)4-3-12(18(15)24)13-8-26-20-16(17(13)23)22(9-27-20)6-5-11(7-22)19-28-10-29-30-19/h3-4,8,10-11H,5-7,9,25H2,1-2H3,(H,26,27)(H,28,29,30)/t11-,22-/m0/s1.
What are the key properties of 6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-[(3R,3'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 455.93 g/mol, XLogP of 3.57, 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'S)-4-chloro-3'-(1H-1,2,4-triazol-5-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166034821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).