1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one

C35H36F4N8O3 — CID 142747151

IUPAC1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one
SMILESCC(O)C(C(C)N1CCN(c2ccc(-c3ccc(C(F)(F)[C@@](C)(c4ccc(F)cc4F)n4nn[nH]c4=O)nc3)cc2)CC1)n1ccccc1=O
InChIInChI=1S/C35H36F4N8O3/c1-22(32(23(2)48)46-15-5-4-6-31(46)49)44-16-18-45(19-17-44)27-11-7-24(8-12-27)25-9-14-30(40-21-25)35(38,39)34(3,47-33(50)41-42-43-47)28-13-10-26(36)20-29(28)37/h4-15,20-23,32,48H,16-19H2,1-3H3,(H,41,43,50)/t22?,23?,32?,34-/m1/s1
InChIKeyMSKSNCWPVXDCJZ-MQAHGLNOSA-N
MW692.72 g/mol
LogP4.16
Rot. Bonds10

About 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one

1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one (PubChem CID 142747151) has the molecular formula C35H36F4N8O3 and a molecular weight of 692.72 g/mol. Its IUPAC name is 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one
PubChem CID142747151
Molecular FormulaC35H36F4N8O3
Molecular Weight692.72 g/mol
Exact Mass692.28
IUPAC Name1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one
SMILESCC(O)C(C(C)N1CCN(c2ccc(-c3ccc(C(F)(F)[C@@](C)(c4ccc(F)cc4F)n4nn[nH]c4=O)nc3)cc2)CC1)n1ccccc1=O
InChIInChI=1S/C35H36F4N8O3/c1-22(32(23(2)48)46-15-5-4-6-31(46)49)44-16-18-45(19-17-44)27-11-7-24(8-12-27)25-9-14-30(40-21-25)35(38,39)34(3,47-33(50)41-42-43-47)28-13-10-26(36)20-29(28)37/h4-15,20-23,32,48H,16-19H2,1-3H3,(H,41,43,50)/t22?,23?,32?,34-/m1/s1
InChIKeyMSKSNCWPVXDCJZ-MQAHGLNOSA-N
XLogP4.16
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one?
The IUPAC name of 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one (CID 142747151) is 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one?
The canonical SMILES for 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one is CC(O)C(C(C)N1CCN(c2ccc(-c3ccc(C(F)(F)[C@@](C)(c4ccc(F)cc4F)n4nn[nH]c4=O)nc3)cc2)CC1)n1ccccc1=O.
What is the InChIKey of 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one?
The InChIKey is MSKSNCWPVXDCJZ-MQAHGLNOSA-N. The full InChI is InChI=1S/C35H36F4N8O3/c1-22(32(23(2)48)46-15-5-4-6-31(46)49)44-16-18-45(19-17-44)27-11-7-24(8-12-27)25-9-14-30(40-21-25)35(38,39)34(3,47-33(50)41-42-43-47)28-13-10-26(36)20-29(28)37/h4-15,20-23,32,48H,16-19H2,1-3H3,(H,41,43,50)/t22?,23?,32?,34-/m1/s1.
What are the key properties of 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one?
1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one has a molecular weight of 692.72 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-4-hydroxypentan-3-yl]pyridin-2-one is sourced from PubChem (CID 142747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).