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-carboxamide

C27H26FN11O — CID 155579710

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-carboxamide
SMILESCc1c(C(N)=O)n(CCN2CCN(c3ccc(C#N)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C27H26FN11O/c1-16-21-25(34-27(31)39-26(21)33-24(35-39)19-4-2-3-7-32-19)38(22(16)23(30)40)13-10-36-8-11-37(12-9-36)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,40)(H2,31,34)
InChIKeyAHYIEVVIQOOEAM-UHFFFAOYSA-N
MW539.58 g/mol
LogP1.96
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-carboxamide

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-carboxamide (PubChem CID 155579710) has the molecular formula C27H26FN11O and a molecular weight of 539.58 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-carboxamide.

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-carboxamide
PubChem CID155579710
Molecular FormulaC27H26FN11O
Molecular Weight539.58 g/mol
Exact Mass539.23
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-carboxamide
SMILESCc1c(C(N)=O)n(CCN2CCN(c3ccc(C#N)cc3F)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
InChIInChI=1S/C27H26FN11O/c1-16-21-25(34-27(31)39-26(21)33-24(35-39)19-4-2-3-7-32-19)38(22(16)23(30)40)13-10-36-8-11-37(12-9-36)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,40)(H2,31,34)
InChIKeyAHYIEVVIQOOEAM-UHFFFAOYSA-N
XLogP1.96
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 51.96
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-carboxamide with MolForge

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Related Compounds

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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-carboxamide?
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-carboxamide (CID 155579710) 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-carboxamide.
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-carboxamide?
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-carboxamide is Cc1c(C(N)=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-carboxamide?
The InChIKey is AHYIEVVIQOOEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN11O/c1-16-21-25(34-27(31)39-26(21)33-24(35-39)19-4-2-3-7-32-19)38(22(16)23(30)40)13-10-36-8-11-37(12-9-36)20-6-5-17(15-29)14-18(20)28/h2-7,14H,8-13H2,1H3,(H2,30,40)(H2,31,34).
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-carboxamide?
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-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 1.96, 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-carboxamide is sourced from PubChem (CID 155579710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).