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-carboxylic acid

C26H25F2N9O2 — CID 155579901

IUPAC7-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-carboxylic acid
SMILESCc1c(C(=O)O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C26H25F2N9O2/c1-15-20-23(32-26(29)37-24(20)31-22(33-37)18-4-2-3-7-30-18)36(21(15)25(38)39)13-10-34-8-11-35(12-9-34)19-6-5-16(27)14-17(19)28/h2-7,14H,8-13H2,1H3,(H2,29,32)(H,38,39)
InChIKeyRBRYYXNQAHJFAP-UHFFFAOYSA-N
MW533.54 g/mol
LogP2.83
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 155579901) has the molecular formula C26H25F2N9O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name7-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-carboxylic acid
PubChem CID155579901
Molecular FormulaC26H25F2N9O2
Molecular Weight533.54 g/mol
Exact Mass533.21
IUPAC Name7-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-carboxylic acid
SMILESCc1c(C(=O)O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C26H25F2N9O2/c1-15-20-23(32-26(29)37-24(20)31-22(33-37)18-4-2-3-7-30-18)36(21(15)25(38)39)13-10-34-8-11-35(12-9-34)19-6-5-16(27)14-17(19)28/h2-7,14H,8-13H2,1H3,(H2,29,32)(H,38,39)
InChIKeyRBRYYXNQAHJFAP-UHFFFAOYSA-N
XLogP2.83
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 155579901) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1c(C(=O)O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is RBRYYXNQAHJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O2/c1-15-20-23(32-26(29)37-24(20)31-22(33-37)18-4-2-3-7-30-18)36(21(15)25(38)39)13-10-34-8-11-35(12-9-34)19-6-5-16(27)14-17(19)28/h2-7,14H,8-13H2,1H3,(H2,29,32)(H,38,39).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 533.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 155579901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).