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-carboxylic acid

C25H24ClFN10O2 — CID 155579861

IUPAC7-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-carboxylic acid
SMILESCc1cc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C25H24ClFN10O2/c1-14-12-17(15(27)13-30-14)35-9-6-34(7-10-35)8-11-36-20(24(38)39)19(26)18-22(36)32-25(28)37-23(18)31-21(33-37)16-4-2-3-5-29-16/h2-5,12-13H,6-11H2,1H3,(H2,28,32)(H,38,39)
InChIKeyKZHQHYTVMKJMRZ-UHFFFAOYSA-N
MW550.99 g/mol
LogP2.74
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 155579861) has the molecular formula C25H24ClFN10O2 and a molecular weight of 550.99 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name7-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-carboxylic acid
PubChem CID155579861
Molecular FormulaC25H24ClFN10O2
Molecular Weight550.99 g/mol
Exact Mass550.18
IUPAC Name7-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-carboxylic acid
SMILESCc1cc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C25H24ClFN10O2/c1-14-12-17(15(27)13-30-14)35-9-6-34(7-10-35)8-11-36-20(24(38)39)19(26)18-22(36)32-25(28)37-23(18)31-21(33-37)16-4-2-3-5-29-16/h2-5,12-13H,6-11H2,1H3,(H2,28,32)(H,38,39)
InChIKeyKZHQHYTVMKJMRZ-UHFFFAOYSA-N
XLogP2.74
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 155579861) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1cc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is KZHQHYTVMKJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN10O2/c1-14-12-17(15(27)13-30-14)35-9-6-34(7-10-35)8-11-36-20(24(38)39)19(26)18-22(36)32-25(28)37-23(18)31-21(33-37)16-4-2-3-5-29-16/h2-5,12-13H,6-11H2,1H3,(H2,28,32)(H,38,39).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 550.99 g/mol, XLogP of 2.74, 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-(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-carboxylic acid is sourced from PubChem (CID 155579861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).