methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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

C27H24ClFN10O2 — CID 155579737

IUPACmethyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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(C#N)cc2F)CC1
InChIInChI=1S/C27H24ClFN10O2/c1-41-26(40)22-21(28)20-24(34-27(31)39-25(20)33-23(35-39)18-4-2-3-7-32-18)38(22)13-10-36-8-11-37(12-9-36)19-6-5-16(15-30)14-17(19)29/h2-7,14H,8-13H2,1H3,(H2,31,34)
InChIKeyAZUJXTFPSXHMEE-UHFFFAOYSA-N
MW575.01 g/mol
LogP3.00
Rot. Bonds6

About methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 155579737) has the molecular formula C27H24ClFN10O2 and a molecular weight of 575.01 g/mol. Its IUPAC name is methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 CID155579737
Molecular FormulaC27H24ClFN10O2
Molecular Weight575.01 g/mol
Exact Mass574.18
IUPAC Namemethyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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(C#N)cc2F)CC1
InChIInChI=1S/C27H24ClFN10O2/c1-41-26(40)22-21(28)20-24(34-27(31)39-25(20)33-23(35-39)18-4-2-3-7-32-18)38(22)13-10-36-8-11-37(12-9-36)19-6-5-16(15-30)14-17(19)29/h2-7,14H,8-13H2,1H3,(H2,31,34)
InChIKeyAZUJXTFPSXHMEE-UHFFFAOYSA-N
XLogP3.00
TPSA143.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 155579737) is methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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(C#N)cc2F)CC1.
What is the InChIKey of methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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 AZUJXTFPSXHMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN10O2/c1-41-26(40)22-21(28)20-24(34-27(31)39-25(20)33-23(35-39)18-4-2-3-7-32-18)38(22)13-10-36-8-11-37(12-9-36)19-6-5-16(15-30)14-17(19)29/h2-7,14H,8-13H2,1H3,(H2,31,34).
What are the key properties of methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)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 575.01 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-12-chloro-10-[2-[4-(4-cyano-2-fluorophenyl)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 155579737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).