(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

C31H33F3N6O4 — CID 121455886

IUPAC(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@H](C(C)C)[C@@H](C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N6O4/c1-4-44-23-14-18(29(41)38-24-15-19(9-10-36-24)31(32,33)34)6-8-21(23)25-26-27(35)37-11-12-40(26)28(39-25)17-5-7-20(16(2)3)22(13-17)30(42)43/h6,8-12,14-17,20,22H,4-5,7,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,20-,22-/m0/s1
InChIKeyLGDQUIXUZMBGRU-XJABCFGWSA-N
MW610.64 g/mol
LogP6.28
Rot. Bonds8

About (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121455886) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121455886
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC Name(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@H](C(C)C)[C@@H](C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N6O4/c1-4-44-23-14-18(29(41)38-24-15-19(9-10-36-24)31(32,33)34)6-8-21(23)25-26-27(35)37-11-12-40(26)28(39-25)17-5-7-20(16(2)3)22(13-17)30(42)43/h6,8-12,14-17,20,22H,4-5,7,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,20-,22-/m0/s1
InChIKeyLGDQUIXUZMBGRU-XJABCFGWSA-N
XLogP6.28
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 121455886) is (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@H](C(C)C)[C@@H](C(=O)O)C2)n2ccnc(N)c12.
What is the InChIKey of (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is LGDQUIXUZMBGRU-XJABCFGWSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-4-44-23-14-18(29(41)38-24-15-19(9-10-36-24)31(32,33)34)6-8-21(23)25-26-27(35)37-11-12-40(26)28(39-25)17-5-7-20(16(2)3)22(13-17)30(42)43/h6,8-12,14-17,20,22H,4-5,7,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,20-,22-/m0/s1.
What are the key properties of (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
(1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).