(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

C30H28F3N7O4 — CID 121455781

IUPAC(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESNc1nccn2c([C@H]3CC[C@@H](C(=O)N4CC[C@@H](C(=O)O)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C30H28F3N7O4/c31-30(32,33)21-7-9-35-22(14-21)37-27(41)17-3-1-16(2-4-17)23-24-25(34)36-10-12-40(24)26(38-23)18-5-6-19(13-18)28(42)39-11-8-20(15-39)29(43)44/h1-4,7,9-10,12,14,18-20H,5-6,8,11,13,15H2,(H2,34,36)(H,43,44)(H,35,37,41)/t18-,19+,20+/m0/s1
InChIKeyZVLUVBYQYIPLMF-XUVXKRRUSA-N
MW607.59 g/mol
LogP4.46
Rot. Bonds6

About (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 121455781) has the molecular formula C30H28F3N7O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID121455781
Molecular FormulaC30H28F3N7O4
Molecular Weight607.59 g/mol
Exact Mass607.22
IUPAC Name(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESNc1nccn2c([C@H]3CC[C@@H](C(=O)N4CC[C@@H](C(=O)O)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C30H28F3N7O4/c31-30(32,33)21-7-9-35-22(14-21)37-27(41)17-3-1-16(2-4-17)23-24-25(34)36-10-12-40(24)26(38-23)18-5-6-19(13-18)28(42)39-11-8-20(15-39)29(43)44/h1-4,7,9-10,12,14,18-20H,5-6,8,11,13,15H2,(H2,34,36)(H,43,44)(H,35,37,41)/t18-,19+,20+/m0/s1
InChIKeyZVLUVBYQYIPLMF-XUVXKRRUSA-N
XLogP4.46
TPSA155.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid (CID 121455781) is (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid is Nc1nccn2c([C@H]3CC[C@@H](C(=O)N4CC[C@@H](C(=O)O)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZVLUVBYQYIPLMF-XUVXKRRUSA-N. The full InChI is InChI=1S/C30H28F3N7O4/c31-30(32,33)21-7-9-35-22(14-21)37-27(41)17-3-1-16(2-4-17)23-24-25(34)36-10-12-40(24)26(38-23)18-5-6-19(13-18)28(42)39-11-8-20(15-39)29(43)44/h1-4,7,9-10,12,14,18-20H,5-6,8,11,13,15H2,(H2,34,36)(H,43,44)(H,35,37,41)/t18-,19+,20+/m0/s1.
What are the key properties of (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 607.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121455781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).