US20240109900, Example 144

C27H22F4N8O — CID 164850822

IUPAC[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESC1CN(C[C@H]2[C@@H]1[C@]2(CN)C3=C(C=CC=N3)F)C4=NC5=NNC(=C5N=C4)C6=C7C=CC=NC7=C(C=C6)OC(F)(F)F
InChIInChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1
InChIKeyFTWOTDOIXIDILY-XJCBTKLQSA-N
MW550.50 g/mol
LogP3.70
Rot. Bonds5

About US20240109900, Example 144

US20240109900, Example 144 (PubChem CID 164850822) has the molecular formula C27H22F4N8O and a molecular weight of 550.50 g/mol. Its IUPAC name is [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound NameUS20240109900, Example 144
PubChem CID164850822
Molecular FormulaC27H22F4N8O
Molecular Weight550.50 g/mol
Exact Mass550.19
IUPAC Name[(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESC1CN(C[C@H]2[C@@H]1[C@]2(CN)C3=C(C=CC=N3)F)C4=NC5=NNC(=C5N=C4)C6=C7C=CC=NC7=C(C=C6)OC(F)(F)F
InChIInChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1
InChIKeyFTWOTDOIXIDILY-XJCBTKLQSA-N
XLogP3.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity916

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze US20240109900, Example 144 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 US20240109900, Example 144?
The IUPAC name of US20240109900, Example 144 (CID 164850822) is [(1S,6R,7S)-7-(3-fluoro-2-pyridinyl)-3-[3-[8-(trifluoromethoxy)quinolin-5-yl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for US20240109900, Example 144?
The canonical SMILES for US20240109900, Example 144 is C1CN(C[C@H]2[C@@H]1[C@]2(CN)C3=C(C=CC=N3)F)C4=NC5=NNC(=C5N=C4)C6=C7C=CC=NC7=C(C=C6)OC(F)(F)F.
What is the InChIKey of US20240109900, Example 144?
The InChIKey is FTWOTDOIXIDILY-XJCBTKLQSA-N. The full InChI is InChI=1S/C27H22F4N8O/c28-18-4-2-9-34-24(18)26(13-32)16-7-10-39(12-17(16)26)20-11-35-23-22(37-38-25(23)36-20)15-5-6-19(40-27(29,30)31)21-14(15)3-1-8-33-21/h1-6,8-9,11,16-17H,7,10,12-13,32H2,(H,36,37,38)/t16-,17+,26+/m1/s1.
What are the key properties of US20240109900, Example 144?
US20240109900, Example 144 has a molecular weight of 550.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for US20240109900, Example 144 is sourced from PubChem (CID 164850822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).