US9718828, Example, 395

C30H29F4N7O3 — CID 71226620

IUPAC4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@H](CN1C(=O)C2(COC2)C)C3=NC(=C4N3C=CN=C4N)C5=C(C=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)F
InChIInChI=1S/C30H29F4N7O3/c1-16-3-4-18(13-41(16)28(43)29(2)14-44-15-29)26-39-23(24-25(35)37-9-10-40(24)26)20-6-5-17(11-21(20)31)27(42)38-22-12-19(7-8-36-22)30(32,33)34/h5-12,16,18H,3-4,13-15H2,1-2H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1
InChIKeyWUXCAVPIXFTUAB-FUHWJXTLSA-N
MW611.60 g/mol
LogP3.60
Rot. Bonds5

About US9718828, Example, 395

US9718828, Example, 395 (PubChem CID 71226620) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameUS9718828, Example, 395
PubChem CID71226620
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@H](CN1C(=O)C2(COC2)C)C3=NC(=C4N3C=CN=C4N)C5=C(C=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)F
InChIInChI=1S/C30H29F4N7O3/c1-16-3-4-18(13-41(16)28(43)29(2)14-44-15-29)26-39-23(24-25(35)37-9-10-40(24)26)20-6-5-17(11-21(20)31)27(42)38-22-12-19(7-8-36-22)30(32,33)34/h5-12,16,18H,3-4,13-15H2,1-2H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1
InChIKeyWUXCAVPIXFTUAB-FUHWJXTLSA-N
XLogP3.60
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity1060

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze US9718828, Example, 395 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

Acalabrutinib
CID 71226662
Imidazopyridine, 42
CID 25138266
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
Clk-IN-T3
CID 132585205
Imidazopyridine, 43
CID 25138267
Imidazopyridine, 45
CID 25138269
AP-24226
CID 25210550
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
US9718828, Example, 398
CID 71225940

Frequently Asked Questions

What is the IUPAC name of US9718828, Example, 395?
The IUPAC name of US9718828, Example, 395 (CID 71226620) is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for US9718828, Example, 395?
The canonical SMILES for US9718828, Example, 395 is C[C@H]1CC[C@H](CN1C(=O)C2(COC2)C)C3=NC(=C4N3C=CN=C4N)C5=C(C=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)F.
What is the InChIKey of US9718828, Example, 395?
The InChIKey is WUXCAVPIXFTUAB-FUHWJXTLSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-16-3-4-18(13-41(16)28(43)29(2)14-44-15-29)26-39-23(24-25(35)37-9-10-40(24)26)20-6-5-17(11-21(20)31)27(42)38-22-12-19(7-8-36-22)30(32,33)34/h5-12,16,18H,3-4,13-15H2,1-2H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1.
What are the key properties of US9718828, Example, 395?
US9718828, Example, 395 has a molecular weight of 611.60 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US9718828, Example, 395 is sourced from PubChem (CID 71226620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).