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

C31H34F4N6O3 — CID 163256409

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H34F4N6O3/c1-20(32)28(42)41-15-14-39(17-21(41)8-11-36)27-23-18-43-26(22-6-2-3-7-24(22)31(33,34)35)16-25(23)37-29(38-27)44-19-30-9-4-12-40(30)13-5-10-30/h2-3,6-7,21,26H,1,4-5,8-10,12-19H2/t21-,26-/m0/s1
InChIKeyLSQPZKGIMVQBOG-LVXARBLLSA-N
MW614.64 g/mol
LogP4.73
Rot. Bonds7

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256409) has the molecular formula C31H34F4N6O3 and a molecular weight of 614.64 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID163256409
Molecular FormulaC31H34F4N6O3
Molecular Weight614.64 g/mol
Exact Mass614.26
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H34F4N6O3/c1-20(32)28(42)41-15-14-39(17-21(41)8-11-36)27-23-18-43-26(22-6-2-3-7-24(22)31(33,34)35)16-25(23)37-29(38-27)44-19-30-9-4-12-40(30)13-5-10-30/h2-3,6-7,21,26H,1,4-5,8-10,12-19H2/t21-,26-/m0/s1
InChIKeyLSQPZKGIMVQBOG-LVXARBLLSA-N
XLogP4.73
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256409) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is LSQPZKGIMVQBOG-LVXARBLLSA-N. The full InChI is InChI=1S/C31H34F4N6O3/c1-20(32)28(42)41-15-14-39(17-21(41)8-11-36)27-23-18-43-26(22-6-2-3-7-24(22)31(33,34)35)16-25(23)37-29(38-27)44-19-30-9-4-12-40(30)13-5-10-30/h2-3,6-7,21,26H,1,4-5,8-10,12-19H2/t21-,26-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 614.64 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).