2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol

C24H26FN7OS — CID 167319028

IUPAC2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
SMILESCSc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C24H26FN7OS/c1-34-22-9-14(11-27-30-22)13-2-6-17(21(33)8-13)19-12-26-24(31-29-19)32(16-4-5-16)20-10-15-3-7-18(28-15)23(20)25/h2,6,8-9,11-12,15-16,18,20,23,28,33H,3-5,7,10H2,1H3/t15-,18-,20+,23-/m0/s1
InChIKeyOCNXVTWQSKRDGC-NRLYLRGFSA-N
MW479.59 g/mol
LogP3.62
Rot. Bonds6

About 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol (PubChem CID 167319028) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
PubChem CID167319028
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
SMILESCSc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C24H26FN7OS/c1-34-22-9-14(11-27-30-22)13-2-6-17(21(33)8-13)19-12-26-24(31-29-19)32(16-4-5-16)20-10-15-3-7-18(28-15)23(20)25/h2,6,8-9,11-12,15-16,18,20,23,28,33H,3-5,7,10H2,1H3/t15-,18-,20+,23-/m0/s1
InChIKeyOCNXVTWQSKRDGC-NRLYLRGFSA-N
XLogP3.62
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol 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 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The IUPAC name of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol (CID 167319028) is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol.
What is the SMILES notation for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The canonical SMILES for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol is CSc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnn1.
What is the InChIKey of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The InChIKey is OCNXVTWQSKRDGC-NRLYLRGFSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-34-22-9-14(11-27-30-22)13-2-6-17(21(33)8-13)19-12-26-24(31-29-19)32(16-4-5-16)20-10-15-3-7-18(28-15)23(20)25/h2,6,8-9,11-12,15-16,18,20,23,28,33H,3-5,7,10H2,1H3/t15-,18-,20+,23-/m0/s1.
What are the key properties of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol has a molecular weight of 479.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol is sourced from PubChem (CID 167319028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).