7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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

C26H22ClFN10O2 — CID 155579880

IUPAC7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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
SMILESN#Cc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H22ClFN10O2/c27-20-19-23(33-26(30)38-24(19)32-22(34-38)17-3-1-2-6-31-17)37(21(20)25(39)40)12-9-35-7-10-36(11-8-35)18-5-4-15(14-29)13-16(18)28/h1-6,13H,7-12H2,(H2,30,33)(H,39,40)
InChIKeyZAUKKINLOHQCEW-UHFFFAOYSA-N
MW560.98 g/mol
LogP2.91
Rot. Bonds6

About 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 155579880) has the molecular formula C26H22ClFN10O2 and a molecular weight of 560.98 g/mol. Its IUPAC name is 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 CID155579880
Molecular FormulaC26H22ClFN10O2
Molecular Weight560.98 g/mol
Exact Mass560.16
IUPAC Name7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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
SMILESN#Cc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H22ClFN10O2/c27-20-19-23(33-26(30)38-24(19)32-22(34-38)17-3-1-2-6-31-17)37(21(20)25(39)40)12-9-35-7-10-36(11-8-35)18-5-4-15(14-29)13-16(18)28/h1-6,13H,7-12H2,(H2,30,33)(H,39,40)
InChIKeyZAUKKINLOHQCEW-UHFFFAOYSA-N
XLogP2.91
TPSA154.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.98
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 155579880) is 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 N#Cc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1.
What is the InChIKey of 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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 ZAUKKINLOHQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN10O2/c27-20-19-23(33-26(30)38-24(19)32-22(34-38)17-3-1-2-6-31-17)37(21(20)25(39)40)12-9-35-7-10-36(11-8-35)18-5-4-15(14-29)13-16(18)28/h1-6,13H,7-12H2,(H2,30,33)(H,39,40).
What are the key properties of 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 560.98 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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 155579880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).