(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid

C28H25F3N6O4 — CID 121455520

IUPAC(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2C[C@@H]3C(C(=O)O)[C@@H]3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F3N6O4/c1-2-41-19-11-13(26(38)35-20-12-15(5-6-33-20)28(29,30)31)3-4-16(19)22-23-24(32)34-7-8-37(23)25(36-22)14-9-17-18(10-14)21(17)27(39)40/h3-8,11-12,14,17-18,21H,2,9-10H2,1H3,(H2,32,34)(H,39,40)(H,33,35,38)/t14?,17-,18+,21?
InChIKeyFEOJBYAAHMWGTQ-AXTFWYSISA-N
MW566.54 g/mol
LogP4.87
Rot. Bonds7

About (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 121455520) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID121455520
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2C[C@@H]3C(C(=O)O)[C@@H]3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F3N6O4/c1-2-41-19-11-13(26(38)35-20-12-15(5-6-33-20)28(29,30)31)3-4-16(19)22-23-24(32)34-7-8-37(23)25(36-22)14-9-17-18(10-14)21(17)27(39)40/h3-8,11-12,14,17-18,21H,2,9-10H2,1H3,(H2,32,34)(H,39,40)(H,33,35,38)/t14?,17-,18+,21?
InChIKeyFEOJBYAAHMWGTQ-AXTFWYSISA-N
XLogP4.87
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 121455520) is (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2C[C@@H]3C(C(=O)O)[C@@H]3C2)n2ccnc(N)c12.
What is the InChIKey of (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is FEOJBYAAHMWGTQ-AXTFWYSISA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-2-41-19-11-13(26(38)35-20-12-15(5-6-33-20)28(29,30)31)3-4-16(19)22-23-24(32)34-7-8-37(23)25(36-22)14-9-17-18(10-14)21(17)27(39)40/h3-8,11-12,14,17-18,21H,2,9-10H2,1H3,(H2,32,34)(H,39,40)(H,33,35,38)/t14?,17-,18+,21?.
What are the key properties of (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 566.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 121455520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).