4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H23F4N7O3 — CID 146508331

IUPAC4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C29H23F4N7O3/c1-2-3-23(41)40-20(11-16-13-43-14-21(16)40)27-38-24(25-26(34)36-8-9-39(25)27)18-5-4-15(10-19(18)30)28(42)37-22-12-17(6-7-35-22)29(31,32)33/h4-10,12,16,20-21H,11,13-14H2,1H3,(H2,34,36)(H,35,37,42)/t16-,20-,21+/m0/s1
InChIKeyJVHLNDBZJBEUGS-ORYQWCPZSA-N
MW593.54 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146508331) has the molecular formula C29H23F4N7O3 and a molecular weight of 593.54 g/mol. Its IUPAC name is 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146508331
Molecular FormulaC29H23F4N7O3
Molecular Weight593.54 g/mol
Exact Mass593.18
IUPAC Name4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C29H23F4N7O3/c1-2-3-23(41)40-20(11-16-13-43-14-21(16)40)27-38-24(25-26(34)36-8-9-39(25)27)18-5-4-15(10-19(18)30)28(42)37-22-12-17(6-7-35-22)29(31,32)33/h4-10,12,16,20-21H,11,13-14H2,1H3,(H2,34,36)(H,35,37,42)/t16-,20-,21+/m0/s1
InChIKeyJVHLNDBZJBEUGS-ORYQWCPZSA-N
XLogP4.10
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146508331) is 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12.
What is the InChIKey of 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JVHLNDBZJBEUGS-ORYQWCPZSA-N. The full InChI is InChI=1S/C29H23F4N7O3/c1-2-3-23(41)40-20(11-16-13-43-14-21(16)40)27-38-24(25-26(34)36-8-9-39(25)27)18-5-4-15(10-19(18)30)28(42)37-22-12-17(6-7-35-22)29(31,32)33/h4-10,12,16,20-21H,11,13-14H2,1H3,(H2,34,36)(H,35,37,42)/t16-,20-,21+/m0/s1.
What are the key properties of 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3aR,6aS)-1-but-2-ynoyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146508331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).