4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde

C31H35F3N6O3 — CID 145114121

IUPAC4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde
SMILESC=O.CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CCCC(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C30H33F3N6O2.CH2O/c1-4-41-23-15-20(29(40)37-24-16-21(10-11-35-24)30(31,32)33)8-9-22(23)25-26-27(34)36-12-13-39(26)28(38-25)19-7-5-6-18(14-19)17(2)3;1-2/h8-13,15-19H,4-7,14H2,1-3H3,(H2,34,36)(H,35,37,40);1H2/t18?,19-;/m0./s1
InChIKeyYIKNYLVSBYSRHF-DSJAQNLYSA-N
MW596.65 g/mol
LogP6.79
Rot. Bonds7

About 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde

4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde (PubChem CID 145114121) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde.

Molecular Properties

Compound Name4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde
PubChem CID145114121
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde
SMILESC=O.CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CCCC(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C30H33F3N6O2.CH2O/c1-4-41-23-15-20(29(40)37-24-16-21(10-11-35-24)30(31,32)33)8-9-22(23)25-26-27(34)36-12-13-39(26)28(38-25)19-7-5-6-18(14-19)17(2)3;1-2/h8-13,15-19H,4-7,14H2,1-3H3,(H2,34,36)(H,35,37,40);1H2/t18?,19-;/m0./s1
InChIKeyYIKNYLVSBYSRHF-DSJAQNLYSA-N
XLogP6.79
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde?
The IUPAC name of 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde (CID 145114121) is 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde.
What is the SMILES notation for 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde?
The canonical SMILES for 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde is C=O.CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CCCC(C(C)C)C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde?
The InChIKey is YIKNYLVSBYSRHF-DSJAQNLYSA-N. The full InChI is InChI=1S/C30H33F3N6O2.CH2O/c1-4-41-23-15-20(29(40)37-24-16-21(10-11-35-24)30(31,32)33)8-9-22(23)25-26-27(34)36-12-13-39(26)28(38-25)19-7-5-6-18(14-19)17(2)3;1-2/h8-13,15-19H,4-7,14H2,1-3H3,(H2,34,36)(H,35,37,40);1H2/t18?,19-;/m0./s1.
What are the key properties of 4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde?
4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde has a molecular weight of 596.65 g/mol, XLogP of 6.79, 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-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde is sourced from PubChem (CID 145114121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).