5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

C28H30ClF2N9O3 — CID 170224456

IUPAC5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
SMILES[H]/N=c1/c2c(-c3cc(C(N)=O)c(O)c(F)c3F)cn(CC(=O)NC3=C(Cl)CNC(N4CCN(C)CC4)=C3)c2nc2n1CCC2
InChIInChI=1S/C28H30ClF2N9O3/c1-37-5-7-38(8-6-37)20-10-18(17(29)11-34-20)35-21(41)13-39-12-16(14-9-15(27(33)43)25(42)24(31)23(14)30)22-26(32)40-4-2-3-19(40)36-28(22)39/h9-10,12,32,34,42H,2-8,11,13H2,1H3,(H2,33,43)(H,35,41)/b32-26-
InChIKeyNPWTVHWEVFEOOC-FSRJSHLRSA-N
MW614.06 g/mol
LogP1.27
Rot. Bonds6

About 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 170224456) has the molecular formula C28H30ClF2N9O3 and a molecular weight of 614.06 g/mol. Its IUPAC name is 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
PubChem CID170224456
Molecular FormulaC28H30ClF2N9O3
Molecular Weight614.06 g/mol
Exact Mass613.21
IUPAC Name5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
SMILES[H]/N=c1/c2c(-c3cc(C(N)=O)c(O)c(F)c3F)cn(CC(=O)NC3=C(Cl)CNC(N4CCN(C)CC4)=C3)c2nc2n1CCC2
InChIInChI=1S/C28H30ClF2N9O3/c1-37-5-7-38(8-6-37)20-10-18(17(29)11-34-20)35-21(41)13-39-12-16(14-9-15(27(33)43)25(42)24(31)23(14)30)22-26(32)40-4-2-3-19(40)36-28(22)39/h9-10,12,32,34,42H,2-8,11,13H2,1H3,(H2,33,43)(H,35,41)/b32-26-
InChIKeyNPWTVHWEVFEOOC-FSRJSHLRSA-N
XLogP1.27
TPSA157.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.06
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide 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 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The IUPAC name of 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (CID 170224456) is 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.
What is the SMILES notation for 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The canonical SMILES for 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is [H]/N=c1/c2c(-c3cc(C(N)=O)c(O)c(F)c3F)cn(CC(=O)NC3=C(Cl)CNC(N4CCN(C)CC4)=C3)c2nc2n1CCC2.
What is the InChIKey of 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The InChIKey is NPWTVHWEVFEOOC-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H30ClF2N9O3/c1-37-5-7-38(8-6-37)20-10-18(17(29)11-34-20)35-21(41)13-39-12-16(14-9-15(27(33)43)25(42)24(31)23(14)30)22-26(32)40-4-2-3-19(40)36-28(22)39/h9-10,12,32,34,42H,2-8,11,13H2,1H3,(H2,33,43)(H,35,41)/b32-26-.
What are the key properties of 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide has a molecular weight of 614.06 g/mol, XLogP of 1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is sourced from PubChem (CID 170224456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).