2-[(2S)-4-[(7S)-7-[3-chloro-2-(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

C31H33ClF4N6O3 — CID 163256388

IUPAC2-[(2S)-4-[(7S)-7-[3-chloro-2-(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](c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H33ClF4N6O3/c1-19(33)28(43)42-14-13-40(16-20(42)7-10-37)27-22-17-44-25(21-5-2-6-23(32)26(21)31(34,35)36)15-24(22)38-29(39-27)45-18-30-8-3-11-41(30)12-4-9-30/h2,5-6,20,25H,1,3-4,7-9,11-18H2/t20-,25-/m0/s1
InChIKeyCRCVFRZSRBXVTJ-CPJSRVTESA-N
MW649.09 g/mol
LogP5.38
Rot. Bonds7

About 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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 163256388) has the molecular formula C31H33ClF4N6O3 and a molecular weight of 649.09 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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 CID163256388
Molecular FormulaC31H33ClF4N6O3
Molecular Weight649.09 g/mol
Exact Mass648.22
IUPAC Name2-[(2S)-4-[(7S)-7-[3-chloro-2-(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](c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H33ClF4N6O3/c1-19(33)28(43)42-14-13-40(16-20(42)7-10-37)27-22-17-44-25(21-5-2-6-23(32)26(21)31(34,35)36)15-24(22)38-29(39-27)45-18-30-8-3-11-41(30)12-4-9-30/h2,5-6,20,25H,1,3-4,7-9,11-18H2/t20-,25-/m0/s1
InChIKeyCRCVFRZSRBXVTJ-CPJSRVTESA-N
XLogP5.38
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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 163256388) is 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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](c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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 CRCVFRZSRBXVTJ-CPJSRVTESA-N. The full InChI is InChI=1S/C31H33ClF4N6O3/c1-19(33)28(43)42-14-13-40(16-20(42)7-10-37)27-22-17-44-25(21-5-2-6-23(32)26(21)31(34,35)36)15-24(22)38-29(39-27)45-18-30-8-3-11-41(30)12-4-9-30/h2,5-6,20,25H,1,3-4,7-9,11-18H2/t20-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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-[(7S)-7-[3-chloro-2-(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 649.09 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7S)-7-[3-chloro-2-(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 163256388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).