N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide

C24H24Cl2FN3O3 — CID 154987626

IUPACN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1=C(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CCC(F)=C1
InChIInChI=1S/C24H24Cl2FN3O3/c1-4-20(31)28-16-10-13(27)6-8-14(16)24-15-7-5-12(9-17(15)29-30-24)21-22(25)18(32-2)11-19(33-3)23(21)26/h4,10-12H,1,5-9H2,2-3H3,(H,28,31)(H,29,30)
InChIKeyDJWKIRCBCSIJGM-UHFFFAOYSA-N
MW492.38 g/mol
LogP5.67
Rot. Bonds6

About N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide

N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide (PubChem CID 154987626) has the molecular formula C24H24Cl2FN3O3 and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
PubChem CID154987626
Molecular FormulaC24H24Cl2FN3O3
Molecular Weight492.38 g/mol
Exact Mass491.12
IUPAC NameN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1=C(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CCC(F)=C1
InChIInChI=1S/C24H24Cl2FN3O3/c1-4-20(31)28-16-10-13(27)6-8-14(16)24-15-7-5-12(9-17(15)29-30-24)21-22(25)18(32-2)11-19(33-3)23(21)26/h4,10-12H,1,5-9H2,2-3H3,(H,28,31)(H,29,30)
InChIKeyDJWKIRCBCSIJGM-UHFFFAOYSA-N
XLogP5.67
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The IUPAC name of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide (CID 154987626) is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The canonical SMILES for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide is C=CC(=O)NC1=C(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CCC(F)=C1.
What is the InChIKey of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The InChIKey is DJWKIRCBCSIJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O3/c1-4-20(31)28-16-10-13(27)6-8-14(16)24-15-7-5-12(9-17(15)29-30-24)21-22(25)18(32-2)11-19(33-3)23(21)26/h4,10-12H,1,5-9H2,2-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide has a molecular weight of 492.38 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-5-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 154987626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).