7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C28H25F2N9S — CID 170433501

IUPAC7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC[C@@H]1CN(c2nc3nncn3c3sc(-c4cn[nH]c4)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H25F2N9S/c1-16-14-38(25-23-27(39-15-33-36-28(39)35-25)40-26(34-23)20-11-31-32-12-20)17(2)13-37(16)24(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h3-12,15-17,24H,13-14H2,1-2H3,(H,31,32)/t16-,17+/m1/s1
InChIKeyHVHBUFSQPCFKGF-SJORKVTESA-N
MW557.63 g/mol
LogP5.09
Rot. Bonds5

About 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 170433501) has the molecular formula C28H25F2N9S and a molecular weight of 557.63 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID170433501
Molecular FormulaC28H25F2N9S
Molecular Weight557.63 g/mol
Exact Mass557.19
IUPAC Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC[C@@H]1CN(c2nc3nncn3c3sc(-c4cn[nH]c4)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H25F2N9S/c1-16-14-38(25-23-27(39-15-33-36-28(39)35-25)40-26(34-23)20-11-31-32-12-20)17(2)13-37(16)24(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h3-12,15-17,24H,13-14H2,1-2H3,(H,31,32)/t16-,17+/m1/s1
InChIKeyHVHBUFSQPCFKGF-SJORKVTESA-N
XLogP5.09
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 170433501) is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is C[C@@H]1CN(c2nc3nncn3c3sc(-c4cn[nH]c4)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is HVHBUFSQPCFKGF-SJORKVTESA-N. The full InChI is InChI=1S/C28H25F2N9S/c1-16-14-38(25-23-27(39-15-33-36-28(39)35-25)40-26(34-23)20-11-31-32-12-20)17(2)13-37(16)24(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h3-12,15-17,24H,13-14H2,1-2H3,(H,31,32)/t16-,17+/m1/s1.
What are the key properties of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 557.63 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-(1H-pyrazol-4-yl)-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 170433501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).