N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide

C30H30Cl2FN9O3 — CID 146412884

IUPACN-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cn(C2CCN(CC)CC2)nc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1nncn12
InChIInChI=1S/C30H30Cl2FN9O3/c1-5-40-8-6-18(7-9-40)42-14-20(36-30(43)16(2)33)28(39-42)37-24-11-21-17(13-34-24)10-19(29-38-35-15-41(21)29)25-26(31)22(44-3)12-23(45-4)27(25)32/h10-15,18H,2,5-9H2,1,3-4H3,(H,36,43)(H,34,37,39)
InChIKeyBODSUUZAIIKOIN-UHFFFAOYSA-N
MW654.53 g/mol
LogP6.29
Rot. Bonds9

About N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide

N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide (PubChem CID 146412884) has the molecular formula C30H30Cl2FN9O3 and a molecular weight of 654.53 g/mol. Its IUPAC name is N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide
PubChem CID146412884
Molecular FormulaC30H30Cl2FN9O3
Molecular Weight654.53 g/mol
Exact Mass653.18
IUPAC NameN-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cn(C2CCN(CC)CC2)nc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1nncn12
InChIInChI=1S/C30H30Cl2FN9O3/c1-5-40-8-6-18(7-9-40)42-14-20(36-30(43)16(2)33)28(39-42)37-24-11-21-17(13-34-24)10-19(29-38-35-15-41(21)29)25-26(31)22(44-3)12-23(45-4)27(25)32/h10-15,18H,2,5-9H2,1,3-4H3,(H,36,43)(H,34,37,39)
InChIKeyBODSUUZAIIKOIN-UHFFFAOYSA-N
XLogP6.29
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.53
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide (CID 146412884) is N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cn(C2CCN(CC)CC2)nc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1nncn12.
What is the InChIKey of N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide?
The InChIKey is BODSUUZAIIKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN9O3/c1-5-40-8-6-18(7-9-40)42-14-20(36-30(43)16(2)33)28(39-42)37-24-11-21-17(13-34-24)10-19(29-38-35-15-41(21)29)25-26(31)22(44-3)12-23(45-4)27(25)32/h10-15,18H,2,5-9H2,1,3-4H3,(H,36,43)(H,34,37,39).
What are the key properties of N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide?
N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide has a molecular weight of 654.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-8-yl]amino]-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 146412884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).