4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H29F4N7O3 — CID 71225940

IUPAC4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C29H29F4N7O3/c1-16-3-4-18(15-40(16)23(41)8-12-43-2)27-38-24(25-26(34)36-10-11-39(25)27)20-6-5-17(13-21(20)30)28(42)37-22-14-19(7-9-35-22)29(31,32)33/h5-7,9-11,13-14,16,18H,3-4,8,12,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t16-,18+/m0/s1
InChIKeyNRGKJUHDGAKVTP-FUHWJXTLSA-N
MW599.59 g/mol
LogP4.91
Rot. Bonds7

About 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71225940) has the molecular formula C29H29F4N7O3 and a molecular weight of 599.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71225940
Molecular FormulaC29H29F4N7O3
Molecular Weight599.59 g/mol
Exact Mass599.23
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C29H29F4N7O3/c1-16-3-4-18(15-40(16)23(41)8-12-43-2)27-38-24(25-26(34)36-10-11-39(25)27)20-6-5-17(13-21(20)30)28(42)37-22-14-19(7-9-35-22)29(31,32)33/h5-7,9-11,13-14,16,18H,3-4,8,12,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t16-,18+/m0/s1
InChIKeyNRGKJUHDGAKVTP-FUHWJXTLSA-N
XLogP4.91
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide 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 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71225940) is 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NRGKJUHDGAKVTP-FUHWJXTLSA-N. The full InChI is InChI=1S/C29H29F4N7O3/c1-16-3-4-18(15-40(16)23(41)8-12-43-2)27-38-24(25-26(34)36-10-11-39(25)27)20-6-5-17(13-21(20)30)28(42)37-22-14-19(7-9-35-22)29(31,32)33/h5-7,9-11,13-14,16,18H,3-4,8,12,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t16-,18+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 599.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,6S)-1-(3-methoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71225940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).