4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid

C26H16F4N6O3 — CID 121455658

IUPAC4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)c(F)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H16F4N6O3/c27-18-11-15(5-6-17(18)25(38)39)23-35-20(21-22(31)33-9-10-36(21)23)13-1-3-14(4-2-13)24(37)34-19-12-16(7-8-32-19)26(28,29)30/h1-12H,(H2,31,33)(H,38,39)(H,32,34,37)
InChIKeyLRPVFERTEVFEPI-UHFFFAOYSA-N
MW536.45 g/mol
LogP5.15
Rot. Bonds5

About 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid

4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid (PubChem CID 121455658) has the molecular formula C26H16F4N6O3 and a molecular weight of 536.45 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid
PubChem CID121455658
Molecular FormulaC26H16F4N6O3
Molecular Weight536.45 g/mol
Exact Mass536.12
IUPAC Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)c(F)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H16F4N6O3/c27-18-11-15(5-6-17(18)25(38)39)23-35-20(21-22(31)33-9-10-36(21)23)13-1-3-14(4-2-13)24(37)34-19-12-16(7-8-32-19)26(28,29)30/h1-12H,(H2,31,33)(H,38,39)(H,32,34,37)
InChIKeyLRPVFERTEVFEPI-UHFFFAOYSA-N
XLogP5.15
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid (CID 121455658) is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid is Nc1nccn2c(-c3ccc(C(=O)O)c(F)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid?
The InChIKey is LRPVFERTEVFEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N6O3/c27-18-11-15(5-6-17(18)25(38)39)23-35-20(21-22(31)33-9-10-36(21)23)13-1-3-14(4-2-13)24(37)34-19-12-16(7-8-32-19)26(28,29)30/h1-12H,(H2,31,33)(H,38,39)(H,32,34,37).
What are the key properties of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid?
4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid has a molecular weight of 536.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 121455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).