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

C24H20F3N7O3 — CID 121455626

IUPAC(3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid
SMILESNc1nccn2c(N3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)16-5-7-29-17(11-16)31-21(35)14-3-1-13(2-4-14)18-19-20(28)30-8-10-34(19)23(32-18)33-9-6-15(12-33)22(36)37/h1-5,7-8,10-11,15H,6,9,12H2,(H2,28,30)(H,36,37)(H,29,31,35)/t15-/m0/s1
InChIKeyNFMXEIAFOQKAAS-HNNXBMFYSA-N
MW511.46 g/mol
LogP3.56
Rot. Bonds5

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

(3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid (PubChem CID 121455626) has the molecular formula C24H20F3N7O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid
PubChem CID121455626
Molecular FormulaC24H20F3N7O3
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name(3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid
SMILESNc1nccn2c(N3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)16-5-7-29-17(11-16)31-21(35)14-3-1-13(2-4-14)18-19-20(28)30-8-10-34(19)23(32-18)33-9-6-15(12-33)22(36)37/h1-5,7-8,10-11,15H,6,9,12H2,(H2,28,30)(H,36,37)(H,29,31,35)/t15-/m0/s1
InChIKeyNFMXEIAFOQKAAS-HNNXBMFYSA-N
XLogP3.56
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid (CID 121455626) is (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid is Nc1nccn2c(N3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is NFMXEIAFOQKAAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N7O3/c25-24(26,27)16-5-7-29-17(11-16)31-21(35)14-3-1-13(2-4-14)18-19-20(28)30-8-10-34(19)23(32-18)33-9-6-15(12-33)22(36)37/h1-5,7-8,10-11,15H,6,9,12H2,(H2,28,30)(H,36,37)(H,29,31,35)/t15-/m0/s1.
What are the key properties of (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 511.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121455626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).