2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid

C63H59F6N13O9 — CID 121455512

IUPAC2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(NC(=O)[C@@H]1CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1)C(=O)O.COc1ccc(CNc2nccn3c([C@H]4CC[C@@H](C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H31F3N6O5.C29H28F3N7O4/c1-47-25-10-9-23(26(17-25)48-2)18-40-30-29-28(42-31(43(29)14-13-39-30)21-7-8-22(15-21)33(45)46)19-3-5-20(6-4-19)32(44)41-27-16-24(11-12-38-27)34(35,36)37;1-28(2,27(42)43)38-26(41)18-8-7-17(13-18)24-37-21(22-23(33)35-11-12-39(22)24)15-3-5-16(6-4-15)25(40)36-20-14-19(9-10-34-20)29(30,31)32/h3-6,9-14,16-17,21-22H,7-8,15,18H2,1-2H3,(H,39,40)(H,45,46)(H,38,41,44);3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,33,35)(H,38,41)(H,42,43)(H,34,36,40)/t21-,22+;17-,18+/m00/s1
InChIKeyZOXQSFJTKYJQJW-AUZMSBGGSA-N
MW1256.23 g/mol
LogP11.17
Rot. Bonds17

About 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid

2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 121455512) has the molecular formula C63H59F6N13O9 and a molecular weight of 1256.23 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID121455512
Molecular FormulaC63H59F6N13O9
Molecular Weight1256.23 g/mol
Exact Mass1255.45
IUPAC Name2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(NC(=O)[C@@H]1CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1)C(=O)O.COc1ccc(CNc2nccn3c([C@H]4CC[C@@H](C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C34H31F3N6O5.C29H28F3N7O4/c1-47-25-10-9-23(26(17-25)48-2)18-40-30-29-28(42-31(43(29)14-13-39-30)21-7-8-22(15-21)33(45)46)19-3-5-20(6-4-19)32(44)41-27-16-24(11-12-38-27)34(35,36)37;1-28(2,27(42)43)38-26(41)18-8-7-17(13-18)24-37-21(22-23(33)35-11-12-39(22)24)15-3-5-16(6-4-15)25(40)36-20-14-19(9-10-34-20)29(30,31)32/h3-6,9-14,16-17,21-22H,7-8,15,18H2,1-2H3,(H,39,40)(H,45,46)(H,38,41,44);3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,33,35)(H,38,41)(H,42,43)(H,34,36,40)/t21-,22+;17-,18+/m00/s1
InChIKeyZOXQSFJTKYJQJW-AUZMSBGGSA-N
XLogP11.17
TPSA304.57 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.23
LogP ≤ 511.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid (CID 121455512) is 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid is CC(C)(NC(=O)[C@@H]1CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1)C(=O)O.COc1ccc(CNc2nccn3c([C@H]4CC[C@@H](C(=O)O)C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is ZOXQSFJTKYJQJW-AUZMSBGGSA-N. The full InChI is InChI=1S/C34H31F3N6O5.C29H28F3N7O4/c1-47-25-10-9-23(26(17-25)48-2)18-40-30-29-28(42-31(43(29)14-13-39-30)21-7-8-22(15-21)33(45)46)19-3-5-20(6-4-19)32(44)41-27-16-24(11-12-38-27)34(35,36)37;1-28(2,27(42)43)38-26(41)18-8-7-17(13-18)24-37-21(22-23(33)35-11-12-39(22)24)15-3-5-16(6-4-15)25(40)36-20-14-19(9-10-34-20)29(30,31)32/h3-6,9-14,16-17,21-22H,7-8,15,18H2,1-2H3,(H,39,40)(H,45,46)(H,38,41,44);3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,33,35)(H,38,41)(H,42,43)(H,34,36,40)/t21-,22+;17-,18+/m00/s1.
What are the key properties of 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 1256.23 g/mol, XLogP of 11.17, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]amino]-2-methylpropanoic acid;cis-(1R,3S)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).