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-carboxamide

C25H23ClF2N10O — CID 155579690

IUPAC7-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-carboxamide
SMILESNC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H23ClF2N10O/c26-19-18-23(33-25(30)38-24(18)32-22(34-38)16-3-1-2-6-31-16)37(20(19)21(29)39)12-9-35-7-10-36(11-8-35)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,39)(H2,30,33)
InChIKeySIUDNHCSWZRCJV-UHFFFAOYSA-N
MW552.98 g/mol
LogP2.58
Rot. Bonds6

About 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-carboxamide

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-carboxamide (PubChem CID 155579690) has the molecular formula C25H23ClF2N10O and a molecular weight of 552.98 g/mol. Its IUPAC name is 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-carboxamide.

Molecular Properties

Compound Name7-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-carboxamide
PubChem CID155579690
Molecular FormulaC25H23ClF2N10O
Molecular Weight552.98 g/mol
Exact Mass552.17
IUPAC Name7-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-carboxamide
SMILESNC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H23ClF2N10O/c26-19-18-23(33-25(30)38-24(18)32-22(34-38)16-3-1-2-6-31-16)37(20(19)21(29)39)12-9-35-7-10-36(11-8-35)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,39)(H2,30,33)
InChIKeySIUDNHCSWZRCJV-UHFFFAOYSA-N
XLogP2.58
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxamide?
The IUPAC name of 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-carboxamide (CID 155579690) is 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-carboxamide.
What is the SMILES notation for 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-carboxamide?
The canonical SMILES for 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-carboxamide is NC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 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-carboxamide?
The InChIKey is SIUDNHCSWZRCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N10O/c26-19-18-23(33-25(30)38-24(18)32-22(34-38)16-3-1-2-6-31-16)37(20(19)21(29)39)12-9-35-7-10-36(11-8-35)17-5-4-14(27)13-15(17)28/h1-6,13H,7-12H2,(H2,29,39)(H2,30,33).
What are the key properties of 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-carboxamide?
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-carboxamide has a molecular weight of 552.98 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxamide is sourced from PubChem (CID 155579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).