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-carboxylic acid

C27H25FN10O2 — CID 155579879

IUPAC7-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-carboxylic acid
SMILESCc1c(C(=O)O)n(CCN2CCN(c3ccc(C#N)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C27H25FN10O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-4-2-3-7-31-19)37(22(16)26(39)40)13-10-35-8-11-36(12-9-35)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,33)(H,39,40)
InChIKeyVPBPWJUEGBVQPP-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.56
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 155579879) has the molecular formula C27H25FN10O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name7-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-carboxylic acid
PubChem CID155579879
Molecular FormulaC27H25FN10O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name7-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-carboxylic acid
SMILESCc1c(C(=O)O)n(CCN2CCN(c3ccc(C#N)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C27H25FN10O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-4-2-3-7-31-19)37(22(16)26(39)40)13-10-35-8-11-36(12-9-35)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,33)(H,39,40)
InChIKeyVPBPWJUEGBVQPP-UHFFFAOYSA-N
XLogP2.56
TPSA154.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 155579879) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1c(C(=O)O)n(CCN2CCN(c3ccc(C#N)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is VPBPWJUEGBVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN10O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-4-2-3-7-31-19)37(22(16)26(39)40)13-10-35-8-11-36(12-9-35)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,33)(H,39,40).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 540.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 155579879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).