10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C23H21ClF3N9O — CID 25020612

About 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 25020612) has the molecular formula C23H21ClF3N9O and a molecular weight of 531.93 g/mol. Its IUPAC name is 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 25020612
• Molecular Formula: C23H21ClF3N9O
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.15
• IUPAC Name: 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: Nc1nc2c(ccn2CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H21ClF3N9O/c24-16-12-14(23(25,26)27)13-29-21(16)35-9-6-33(7-10-35)5-8-34-4-3-15-19(34)31-22(28)36-20(15)30-18(32-36)17-2-1-11-37-17/h1-4,11-13H,5-10H2,(H2,28,31)
• InChIKey: GCMCZTTWLJNZPU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 25020612) is 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(ccn2CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is GCMCZTTWLJNZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O/c24-16-12-14(23(25,26)27)13-29-21(16)35-9-6-33(7-10-35)5-8-34-4-3-15-19(34)31-22(28)36-20(15)30-18(32-36)17-2-1-11-37-17/h1-4,11-13H,5-10H2,(H2,28,31).

What are the key properties of 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 531.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 25020612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).