7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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 167320417

IUPAC7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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
SMILES[C-]#[N+]c1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H22ClFN10O2/c1-30-15-5-6-18(16(28)14-15)36-11-8-35(9-12-36)10-13-37-21(25(39)40)20(27)19-23(37)33-26(29)38-24(19)32-22(34-38)17-4-2-3-7-31-17/h2-7,14H,8-13H2,(H2,29,33)(H,39,40)
InChIKeyUYKRAEBOFJXTBU-UHFFFAOYSA-N
MW560.98 g/mol
LogP3.59
Rot. Bonds6

About 7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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 167320417) 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-(2-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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 CID167320417
Molecular FormulaC26H22ClFN10O2
Molecular Weight560.98 g/mol
Exact Mass560.16
IUPAC Name7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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
SMILES[C-]#[N+]c1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H22ClFN10O2/c1-30-15-5-6-18(16(28)14-15)36-11-8-35(9-12-36)10-13-37-21(25(39)40)20(27)19-23(37)33-26(29)38-24(19)32-22(34-38)17-4-2-3-7-31-17/h2-7,14H,8-13H2,(H2,29,33)(H,39,40)
InChIKeyUYKRAEBOFJXTBU-UHFFFAOYSA-N
XLogP3.59
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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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Related Compounds

6-(6-((trans)-4-Aminocyclohexylamino)-3-(3-fluoropyridin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-ylamino)nicotinic acid
CID 59624473
2-(4-Chloro-3-fluorophenyl)-7-[(3-chloro-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 68158813
2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902635
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902703
6-[[6-(Cyclohexylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid
CID 143846752
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-carboxamide
CID 155579690
Methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)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-carboxylate
CID 155579723
Methyl 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-carboxylate
CID 155579737
Methyl 7-amino-10-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 155579742
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
Methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 155579764
7-Amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)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-carboxamide
CID 155579785

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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 167320417) is 7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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 [C-]#[N+]c1ccc(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-(2-fluoro-4-isocyanophenyl)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 UYKRAEBOFJXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN10O2/c1-30-15-5-6-18(16(28)14-15)36-11-8-35(9-12-36)10-13-37-21(25(39)40)20(27)19-23(37)33-26(29)38-24(19)32-22(34-38)17-4-2-3-7-31-17/h2-7,14H,8-13H2,(H2,29,33)(H,39,40).
What are the key properties of 7-amino-12-chloro-10-[2-[4-(2-fluoro-4-isocyanophenyl)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-fluoro-4-isocyanophenyl)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 3.59, 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-fluoro-4-isocyanophenyl)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 167320417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).