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

C27H23F3N6O2 — CID 139465889

IUPAC4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CN1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12
InChIInChI=1S/C27H23F3N6O2/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,3-4,13,16H2,1H3,(H,32,33,38)
InChIKeyCTMVVVFREXQDNI-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.67
Rot. Bonds5

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

4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139465889) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID139465889
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CN1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12
InChIInChI=1S/C27H23F3N6O2/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,3-4,13,16H2,1H3,(H,32,33,38)
InChIKeyCTMVVVFREXQDNI-UHFFFAOYSA-N
XLogP4.67
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139465889) is 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-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-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CN1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(CO)nccn12.
What is the InChIKey of 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is CTMVVVFREXQDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/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,3-4,13,16H2,1H3,(H,32,33,38).
What are the key properties of 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 520.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(hydroxymethyl)-3-(1-prop-1-ynylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139465889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).