3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide

C30H30Cl2F2N8O5 — CID 170225067

IUPAC3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide
SMILESNC(=O)c1cc(-c2cn(CC(=O)NC3=C(Cl)C(F)NC(N4CCN(C5COC5)CC4)=C3)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O
InChIInChI=1S/C30H30Cl2F2N8O5/c31-23-18(9-20(37-27(23)34)40-6-4-39(5-7-40)14-12-47-13-14)36-21(43)11-41-10-17(15-8-16(28(35)45)26(44)24(32)25(15)33)22-29(41)38-19-2-1-3-42(19)30(22)46/h8-10,14,27,37,44H,1-7,11-13H2,(H2,35,45)(H,36,43)
InChIKeyWYUHRDVHFMIUTI-UHFFFAOYSA-N
MW691.52 g/mol
LogP1.73
Rot. Bonds7

About 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide

3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide (PubChem CID 170225067) has the molecular formula C30H30Cl2F2N8O5 and a molecular weight of 691.52 g/mol. Its IUPAC name is 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide
PubChem CID170225067
Molecular FormulaC30H30Cl2F2N8O5
Molecular Weight691.52 g/mol
Exact Mass690.17
IUPAC Name3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide
SMILESNC(=O)c1cc(-c2cn(CC(=O)NC3=C(Cl)C(F)NC(N4CCN(C5COC5)CC4)=C3)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O
InChIInChI=1S/C30H30Cl2F2N8O5/c31-23-18(9-20(37-27(23)34)40-6-4-39(5-7-40)14-12-47-13-14)36-21(43)11-41-10-17(15-8-16(28(35)45)26(44)24(32)25(15)33)22-29(41)38-19-2-1-3-42(19)30(22)46/h8-10,14,27,37,44H,1-7,11-13H2,(H2,35,45)(H,36,43)
InChIKeyWYUHRDVHFMIUTI-UHFFFAOYSA-N
XLogP1.73
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide (CID 170225067) is 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide is NC(=O)c1cc(-c2cn(CC(=O)NC3=C(Cl)C(F)NC(N4CCN(C5COC5)CC4)=C3)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O.
What is the InChIKey of 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide?
The InChIKey is WYUHRDVHFMIUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F2N8O5/c31-23-18(9-20(37-27(23)34)40-6-4-39(5-7-40)14-12-47-13-14)36-21(43)11-41-10-17(15-8-16(28(35)45)26(44)24(32)25(15)33)22-29(41)38-19-2-1-3-42(19)30(22)46/h8-10,14,27,37,44H,1-7,11-13H2,(H2,35,45)(H,36,43).
What are the key properties of 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide?
3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide has a molecular weight of 691.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 170225067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).