4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N9O3 — CID 71227016

IUPAC4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@@H]2CO)cn1
InChIInChI=1S/C29H28F3N9O3/c1-39-12-17(11-36-39)13-40-14-22(44-16-21(40)15-42)27-38-24(25-26(33)35-8-9-41(25)27)18-2-4-19(5-3-18)28(43)37-23-10-20(6-7-34-23)29(30,31)32/h2-12,21-22,42H,13-16H2,1H3,(H2,33,35)(H,34,37,43)/t21-,22+/m0/s1
InChIKeyDXXCRHYJCOVQMJ-FCHUYYIVSA-N
MW607.60 g/mol
LogP3.31
Rot. Bonds7

About 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71227016) has the molecular formula C29H28F3N9O3 and a molecular weight of 607.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71227016
Molecular FormulaC29H28F3N9O3
Molecular Weight607.60 g/mol
Exact Mass607.23
IUPAC Name4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@@H]2CO)cn1
InChIInChI=1S/C29H28F3N9O3/c1-39-12-17(11-36-39)13-40-14-22(44-16-21(40)15-42)27-38-24(25-26(33)35-8-9-41(25)27)18-2-4-19(5-3-18)28(43)37-23-10-20(6-7-34-23)29(30,31)32/h2-12,21-22,42H,13-16H2,1H3,(H2,33,35)(H,34,37,43)/t21-,22+/m0/s1
InChIKeyDXXCRHYJCOVQMJ-FCHUYYIVSA-N
XLogP3.31
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71227016) is 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1cc(CN2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@@H]2CO)cn1.
What is the InChIKey of 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DXXCRHYJCOVQMJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H28F3N9O3/c1-39-12-17(11-36-39)13-40-14-22(44-16-21(40)15-42)27-38-24(25-26(33)35-8-9-41(25)27)18-2-4-19(5-3-18)28(43)37-23-10-20(6-7-34-23)29(30,31)32/h2-12,21-22,42H,13-16H2,1H3,(H2,33,35)(H,34,37,43)/t21-,22+/m0/s1.
What are the key properties of 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 607.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R,5S)-5-(hydroxymethyl)-4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71227016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).