2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H36F5N7O3 — CID 167251457

IUPAC2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H36F5N7O3/c1-18-13-22(39)27(34)25(26(18)32(35,36)37)24-14-23-21(16-46-24)28(42-11-12-44(29(45)19(2)33)20(15-42)5-8-38)41-30(40-23)47-17-31-6-3-9-43(31)10-4-7-31/h13,20,24H,2-7,9-12,14-17,39H2,1H3/t20-,24+/m0/s1
InChIKeyXWNSCDQQVWCVFJ-GBXCKJPGSA-N
MW661.68 g/mol
LogP4.76
Rot. Bonds7

About 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167251457) has the molecular formula C32H36F5N7O3 and a molecular weight of 661.68 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID167251457
Molecular FormulaC32H36F5N7O3
Molecular Weight661.68 g/mol
Exact Mass661.28
IUPAC Name2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H36F5N7O3/c1-18-13-22(39)27(34)25(26(18)32(35,36)37)24-14-23-21(16-46-24)28(42-11-12-44(29(45)19(2)33)20(15-42)5-8-38)41-30(40-23)47-17-31-6-3-9-43(31)10-4-7-31/h13,20,24H,2-7,9-12,14-17,39H2,1H3/t20-,24+/m0/s1
InChIKeyXWNSCDQQVWCVFJ-GBXCKJPGSA-N
XLogP4.76
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167251457) is 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is XWNSCDQQVWCVFJ-GBXCKJPGSA-N. The full InChI is InChI=1S/C32H36F5N7O3/c1-18-13-22(39)27(34)25(26(18)32(35,36)37)24-14-23-21(16-46-24)28(42-11-12-44(29(45)19(2)33)20(15-42)5-8-38)41-30(40-23)47-17-31-6-3-9-43(31)10-4-7-31/h13,20,24H,2-7,9-12,14-17,39H2,1H3/t20-,24+/m0/s1.
What are the key properties of 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 661.68 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).