(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

C25H26ClN9 — CID 166177872

IUPAC(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1ccnc1Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CC[C@@H]5CC(N)C6)cnc34)ccc2n1
InChIInChI=1S/C25H26ClN9/c1-33-7-6-28-22(33)13-34-12-19-20(32-34)5-4-17(23(19)26)18-10-30-25-24(18)29-11-21(31-25)35-15-2-3-16(35)9-14(27)8-15/h4-7,10-12,14-16H,2-3,8-9,13,27H2,1H3,(H,30,31)/t14?,15-,16?/m1/s1
InChIKeyGDYLEBCKQSELNR-HWOWSKLDSA-N
MW488.00 g/mol
LogP3.87
Rot. Bonds4

About (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 166177872) has the molecular formula C25H26ClN9 and a molecular weight of 488.00 g/mol. Its IUPAC name is (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID166177872
Molecular FormulaC25H26ClN9
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCn1ccnc1Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CC[C@@H]5CC(N)C6)cnc34)ccc2n1
InChIInChI=1S/C25H26ClN9/c1-33-7-6-28-22(33)13-34-12-19-20(32-34)5-4-17(23(19)26)18-10-30-25-24(18)29-11-21(31-25)35-15-2-3-16(35)9-14(27)8-15/h4-7,10-12,14-16H,2-3,8-9,13,27H2,1H3,(H,30,31)/t14?,15-,16?/m1/s1
InChIKeyGDYLEBCKQSELNR-HWOWSKLDSA-N
XLogP3.87
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-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

Frequently Asked Questions

What is the IUPAC name of (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 166177872) is (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is Cn1ccnc1Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CC[C@@H]5CC(N)C6)cnc34)ccc2n1.
What is the InChIKey of (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is GDYLEBCKQSELNR-HWOWSKLDSA-N. The full InChI is InChI=1S/C25H26ClN9/c1-33-7-6-28-22(33)13-34-12-19-20(32-34)5-4-17(23(19)26)18-10-30-25-24(18)29-11-21(31-25)35-15-2-3-16(35)9-14(27)8-15/h4-7,10-12,14-16H,2-3,8-9,13,27H2,1H3,(H,30,31)/t14?,15-,16?/m1/s1.
What are the key properties of (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
(5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 488.00 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-[7-[4-chloro-2-[(1-methylimidazol-2-yl)methyl]indazol-5-yl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 166177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).