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Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate

C26H24ClF2N9O2 — CID 155579794

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate
SMILESCOC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H24ClF2N9O2/c1-40-25(39)21-20(27)19-23(33-26(30)38-24(19)32-22(34-38)17-4-2-3-7-31-17)37(21)13-10-35-8-11-36(12-9-35)18-6-5-15(28)14-16(18)29/h2-7,14H,8-13H2,1H3,(H2,30,33)
InChIKeyOEVBWMISWLMTGU-UHFFFAOYSA-N
MW567.99 g/mol
LogP3.26
Rot. Bonds6

About Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate

Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate (PubChem CID 155579794) has the molecular formula C26H24ClF2N9O2 and a molecular weight of 567.99 g/mol. Its IUPAC name is methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate.

Molecular Properties

Compound NameMethyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate
PubChem CID155579794
Molecular FormulaC26H24ClF2N9O2
Molecular Weight567.99 g/mol
Exact Mass567.17
IUPAC Namemethyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate
SMILESCOC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H24ClF2N9O2/c1-40-25(39)21-20(27)19-23(33-26(30)38-24(19)32-22(34-38)17-4-2-3-7-31-17)37(21)13-10-35-8-11-36(12-9-35)18-6-5-15(28)14-16(18)29/h2-7,14H,8-13H2,1H3,(H2,30,33)
InChIKeyOEVBWMISWLMTGU-UHFFFAOYSA-N
XLogP3.26
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate?
The IUPAC name of Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate (CID 155579794) is methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate.
What is the SMILES notation for Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate?
The canonical SMILES for Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate is COC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate?
The InChIKey is OEVBWMISWLMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N9O2/c1-40-25(39)21-20(27)19-23(33-26(30)38-24(19)32-22(34-38)17-4-2-3-7-31-17)37(21)13-10-35-8-11-36(12-9-35)18-6-5-15(28)14-16(18)29/h2-7,14H,8-13H2,1H3,(H2,30,33).
What are the key properties of Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate?
Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate has a molecular weight of 567.99 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)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-carboxylate is sourced from PubChem (CID 155579794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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