4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H24F4N6O3 — CID 135338008

IUPAC4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C28H24F4N6O3/c1-3-23(39)37-10-8-17(15-37)26-36-25(21-13-33-14-24(38(21)26)41-4-2)19-6-5-16(11-20(19)29)27(40)35-22-12-18(7-9-34-22)28(30,31)32/h3,5-7,9,11-14,17H,1,4,8,10,15H2,2H3,(H,34,35,40)/t17-/m1/s1
InChIKeyHPKSUBFFLTZOIR-QGZVFWFLSA-N
MW568.53 g/mol
LogP5.10
Rot. Bonds7

About 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135338008) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135338008
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C28H24F4N6O3/c1-3-23(39)37-10-8-17(15-37)26-36-25(21-13-33-14-24(38(21)26)41-4-2)19-6-5-16(11-20(19)29)27(40)35-22-12-18(7-9-34-22)28(30,31)32/h3,5-7,9,11-14,17H,1,4,8,10,15H2,2H3,(H,34,35,40)/t17-/m1/s1
InChIKeyHPKSUBFFLTZOIR-QGZVFWFLSA-N
XLogP5.10
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135338008) is 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.
What is the InChIKey of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HPKSUBFFLTZOIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-3-23(39)37-10-8-17(15-37)26-36-25(21-13-33-14-24(38(21)26)41-4-2)19-6-5-16(11-20(19)29)27(40)35-22-12-18(7-9-34-22)28(30,31)32/h3,5-7,9,11-14,17H,1,4,8,10,15H2,2H3,(H,34,35,40)/t17-/m1/s1.
What are the key properties of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 568.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).