7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C25H22ClF2N9O2 — CID 155579758

IUPAC7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C25H22ClF2N9O2/c26-19-18-22(32-25(29)37-23(18)31-21(33-37)16-3-1-2-6-30-16)36(20(19)24(38)39)12-9-34-7-10-35(11-8-34)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,32)(H,38,39)
InChIKeyDYRHAWHPSAAXCX-UHFFFAOYSA-N
MW553.96 g/mol
LogP3.18
Rot. Bonds6

About 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579758) has the molecular formula C25H22ClF2N9O2 and a molecular weight of 553.96 g/mol. Its IUPAC name is 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
PubChem CID155579758
Molecular FormulaC25H22ClF2N9O2
Molecular Weight553.96 g/mol
Exact Mass553.16
IUPAC Name7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C25H22ClF2N9O2/c26-19-18-22(32-25(29)37-23(18)31-21(33-37)16-3-1-2-6-30-16)36(20(19)24(38)39)12-9-34-7-10-35(11-8-34)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,32)(H,38,39)
InChIKeyDYRHAWHPSAAXCX-UHFFFAOYSA-N
XLogP3.18
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The IUPAC name of 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579758) is 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The canonical SMILES for 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Nc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccccn3)nn12.
What is the InChIKey of 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The InChIKey is DYRHAWHPSAAXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N9O2/c26-19-18-22(32-25(29)37-23(18)31-21(33-37)16-3-1-2-6-30-16)36(20(19)24(38)39)12-9-34-7-10-35(11-8-34)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,32)(H,38,39).
What are the key properties of 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 553.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).