2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile

C29H26F2N8S — CID 170434243

IUPAC2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC#N)CN1c1nc2nnc(C3CC3)n2c2scnc12
InChIInChI=1S/C29H26F2N8S/c1-17-14-38(25(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19)23(12-13-32)15-37(17)27-24-28(40-16-33-24)39-26(20-2-3-20)35-36-29(39)34-27/h4-11,16-17,20,23,25H,2-3,12,14-15H2,1H3/t17-,23+/m0/s1
InChIKeyFPDOHRGFFSXKPF-GAJHUEQPSA-N
MW556.65 g/mol
LogP5.47
Rot. Bonds6

About 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile

2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile (PubChem CID 170434243) has the molecular formula C29H26F2N8S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile
PubChem CID170434243
Molecular FormulaC29H26F2N8S
Molecular Weight556.65 g/mol
Exact Mass556.20
IUPAC Name2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile
SMILESC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC#N)CN1c1nc2nnc(C3CC3)n2c2scnc12
InChIInChI=1S/C29H26F2N8S/c1-17-14-38(25(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19)23(12-13-32)15-37(17)27-24-28(40-16-33-24)39-26(20-2-3-20)35-36-29(39)34-27/h4-11,16-17,20,23,25H,2-3,12,14-15H2,1H3/t17-,23+/m0/s1
InChIKeyFPDOHRGFFSXKPF-GAJHUEQPSA-N
XLogP5.47
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile (CID 170434243) is 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile is C[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC#N)CN1c1nc2nnc(C3CC3)n2c2scnc12.
What is the InChIKey of 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile?
The InChIKey is FPDOHRGFFSXKPF-GAJHUEQPSA-N. The full InChI is InChI=1S/C29H26F2N8S/c1-17-14-38(25(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19)23(12-13-32)15-37(17)27-24-28(40-16-33-24)39-26(20-2-3-20)35-36-29(39)34-27/h4-11,16-17,20,23,25H,2-3,12,14-15H2,1H3/t17-,23+/m0/s1.
What are the key properties of 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile?
2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile has a molecular weight of 556.65 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 170434243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).