4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H27F3N6O2 — CID 139474601

IUPAC4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCN1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12
InChIInChI=1S/C27H27F3N6O2/c1-2-12-35-13-3-4-21(35)25-34-23(24-20(16-37)31-11-14-36(24)25)17-5-7-18(8-6-17)26(38)33-22-15-19(9-10-32-22)27(28,29)30/h5-11,14-15,21,37H,2-4,12-13,16H2,1H3,(H,32,33,38)/t21-/m0/s1
InChIKeyPWWQLGANAARKRM-NRFANRHFSA-N
MW524.55 g/mol
LogP5.10
Rot. Bonds7

About 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139474601) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID139474601
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCN1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12
InChIInChI=1S/C27H27F3N6O2/c1-2-12-35-13-3-4-21(35)25-34-23(24-20(16-37)31-11-14-36(24)25)17-5-7-18(8-6-17)26(38)33-22-15-19(9-10-32-22)27(28,29)30/h5-11,14-15,21,37H,2-4,12-13,16H2,1H3,(H,32,33,38)/t21-/m0/s1
InChIKeyPWWQLGANAARKRM-NRFANRHFSA-N
XLogP5.10
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139474601) is 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCCN1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12.
What is the InChIKey of 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PWWQLGANAARKRM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-2-12-35-13-3-4-21(35)25-34-23(24-20(16-37)31-11-14-36(24)25)17-5-7-18(8-6-17)26(38)33-22-15-19(9-10-32-22)27(28,29)30/h5-11,14-15,21,37H,2-4,12-13,16H2,1H3,(H,32,33,38)/t21-/m0/s1.
What are the key properties of 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 524.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(hydroxymethyl)-3-[(2S)-1-propylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139474601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).