1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine

C42H44Br2Cl2N12O2 — CID 167633632

IUPAC1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H](n4cnc(N)n4)C3)c3c2ncc(Br)c3Cl)cc1.COc1ccc(CN2C[C@@]3(CC[C@H](n4ncnc4N)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/2C21H22BrClN6O/c1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-12-26-20(24)27-29;1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-20(24)26-12-27-29/h2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,27);2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,26,27)/t2*14-,21-/m00/s1
InChIKeyODVJHMFDMSUHPM-FLRRRRNVSA-N
MW979.61 g/mol
LogP8.73
Rot. Bonds8

About 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine

1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine (PubChem CID 167633632) has the molecular formula C42H44Br2Cl2N12O2 and a molecular weight of 979.61 g/mol. Its IUPAC name is 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine
PubChem CID167633632
Molecular FormulaC42H44Br2Cl2N12O2
Molecular Weight979.61 g/mol
Exact Mass976.15
IUPAC Name1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H](n4cnc(N)n4)C3)c3c2ncc(Br)c3Cl)cc1.COc1ccc(CN2C[C@@]3(CC[C@H](n4ncnc4N)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/2C21H22BrClN6O/c1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-12-26-20(24)27-29;1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-20(24)26-12-27-29/h2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,27);2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,26,27)/t2*14-,21-/m00/s1
InChIKeyODVJHMFDMSUHPM-FLRRRRNVSA-N
XLogP8.73
TPSA164.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.61
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 156771800
(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 146537961
5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 146536911
(1'S,2'S,3R)-5-bromo-4-chloro-2'-methoxy-1-[(4-methylphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ol;(1'R,2'R,3S)-5-bromo-4-chloro-2'-methoxy-1-[(4-methylphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ol
CID 167534960
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 134427795
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703
3-ethoxy-8-[(4-methoxyphenyl)methyl]-1-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 171744560
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
5-bromo-2-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 66303664
(1S,5R)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154598891

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine (CID 167633632) is 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine is COc1ccc(CN2C[C@@]3(CC[C@H](n4cnc(N)n4)C3)c3c2ncc(Br)c3Cl)cc1.COc1ccc(CN2C[C@@]3(CC[C@H](n4ncnc4N)C3)c3c2ncc(Br)c3Cl)cc1.
What is the InChIKey of 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine?
The InChIKey is ODVJHMFDMSUHPM-FLRRRRNVSA-N. The full InChI is InChI=1S/2C21H22BrClN6O/c1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-12-26-20(24)27-29;1-30-15-4-2-13(3-5-15)10-28-11-21(17-18(23)16(22)9-25-19(17)28)7-6-14(8-21)29-20(24)26-12-27-29/h2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,27);2-5,9,12,14H,6-8,10-11H2,1H3,(H2,24,26,27)/t2*14-,21-/m00/s1.
What are the key properties of 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine?
1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine has a molecular weight of 979.61 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 167633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).