4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

C29H27F3N6O4 — CID 121455815

IUPAC4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C3)n2ccnc(N)c12
InChIInChI=1S/C29H27F3N6O4/c1-2-42-19-13-16(24(39)36-20-14-17(5-10-34-20)29(30,31)32)3-4-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27-6-8-28(15-27,9-7-27)26(40)41/h3-5,10-14H,2,6-9,15H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyKDADMKRVSPLLTP-UHFFFAOYSA-N
MW580.57 g/mol
LogP5.33
Rot. Bonds7

About 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 121455815) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID121455815
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C3)n2ccnc(N)c12
InChIInChI=1S/C29H27F3N6O4/c1-2-42-19-13-16(24(39)36-20-14-17(5-10-34-20)29(30,31)32)3-4-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27-6-8-28(15-27,9-7-27)26(40)41/h3-5,10-14H,2,6-9,15H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyKDADMKRVSPLLTP-UHFFFAOYSA-N
XLogP5.33
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 121455815) is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C3)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is KDADMKRVSPLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-2-42-19-13-16(24(39)36-20-14-17(5-10-34-20)29(30,31)32)3-4-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27-6-8-28(15-27,9-7-27)26(40)41/h3-5,10-14H,2,6-9,15H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39).
What are the key properties of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 580.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 121455815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).