5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid

C32H31F3N6O4 — CID 145112469

IUPAC5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C(C)C4C2C(C3C)C4(C)C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C32H31F3N6O4/c1-5-45-19-12-16(27(42)39-20-13-17(8-9-37-20)32(33,34)35)6-7-18(19)24-25-26(36)38-10-11-41(25)28(40-24)31-14(2)21-23(31)22(15(31)3)30(21,4)29(43)44/h6-15,21-23H,5H2,1-4H3,(H2,36,38)(H,43,44)(H,37,39,42)
InChIKeyZACUFSJGIVCPHY-UHFFFAOYSA-N
MW620.63 g/mol
LogP5.53
Rot. Bonds7

About 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid

5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid (PubChem CID 145112469) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid
PubChem CID145112469
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
IUPAC Name5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C(C)C4C2C(C3C)C4(C)C(=O)O)n2ccnc(N)c12
InChIInChI=1S/C32H31F3N6O4/c1-5-45-19-12-16(27(42)39-20-13-17(8-9-37-20)32(33,34)35)6-7-18(19)24-25-26(36)38-10-11-41(25)28(40-24)31-14(2)21-23(31)22(15(31)3)30(21,4)29(43)44/h6-15,21-23H,5H2,1-4H3,(H2,36,38)(H,43,44)(H,37,39,42)
InChIKeyZACUFSJGIVCPHY-UHFFFAOYSA-N
XLogP5.53
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
4-(8-amino-3-((7R,9aS)-2-isonicotinoyl-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107252
US10087188, Example 172
CID 121455794
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162653315
US9718828, Example, 477
CID 71235493
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-propan-2-yloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283304
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
CID 76900675
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76900861

Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid?
The IUPAC name of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid (CID 145112469) is 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid?
The canonical SMILES for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23C(C)C4C2C(C3C)C4(C)C(=O)O)n2ccnc(N)c12.
What is the InChIKey of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid?
The InChIKey is ZACUFSJGIVCPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-5-45-19-12-16(27(42)39-20-13-17(8-9-37-20)32(33,34)35)6-7-18(19)24-25-26(36)38-10-11-41(25)28(40-24)31-14(2)21-23(31)22(15(31)3)30(21,4)29(43)44/h6-15,21-23H,5H2,1-4H3,(H2,36,38)(H,43,44)(H,37,39,42).
What are the key properties of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid?
5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid has a molecular weight of 620.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,4,7-trimethyltricyclo[3.1.1.03,6]heptane-2-carboxylic acid is sourced from PubChem (CID 145112469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).