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

C25H25ClFN11O — CID 155579785

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-carboxamide
SMILESCc1cc(N2CCN(CCn3c(C(N)=O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C25H25ClFN11O/c1-14-12-17(15(27)13-31-14)36-9-6-35(7-10-36)8-11-37-20(21(28)39)19(26)18-23(37)33-25(29)38-24(18)32-22(34-38)16-4-2-3-5-30-16/h2-5,12-13H,6-11H2,1H3,(H2,28,39)(H2,29,33)
InChIKeyKKXGEAIHNCNHAH-UHFFFAOYSA-N
MW550.00 g/mol
LogP2.14
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-carboxamide

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 (PubChem CID 155579785) has the molecular formula C25H25ClFN11O and a molecular weight of 550.00 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-carboxamide.

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-carboxamide
PubChem CID155579785
Molecular FormulaC25H25ClFN11O
Molecular Weight550.00 g/mol
Exact Mass549.19
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-carboxamide
SMILESCc1cc(N2CCN(CCn3c(C(N)=O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C25H25ClFN11O/c1-14-12-17(15(27)13-31-14)36-9-6-35(7-10-36)8-11-37-20(21(28)39)19(26)18-23(37)33-25(29)38-24(18)32-22(34-38)16-4-2-3-5-30-16/h2-5,12-13H,6-11H2,1H3,(H2,28,39)(H2,29,33)
InChIKeyKKXGEAIHNCNHAH-UHFFFAOYSA-N
XLogP2.14
TPSA149.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 52.14
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-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carboxamide?
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-carboxamide (CID 155579785) 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-carboxamide.
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-carboxamide?
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-carboxamide is Cc1cc(N2CCN(CCn3c(C(N)=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-carboxamide?
The InChIKey is KKXGEAIHNCNHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN11O/c1-14-12-17(15(27)13-31-14)36-9-6-35(7-10-36)8-11-37-20(21(28)39)19(26)18-23(37)33-25(29)38-24(18)32-22(34-38)16-4-2-3-5-30-16/h2-5,12-13H,6-11H2,1H3,(H2,28,39)(H2,29,33).
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-carboxamide?
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 has a molecular weight of 550.00 g/mol, XLogP of 2.14, 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-carboxamide is sourced from PubChem (CID 155579785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).