N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

C23H23F2N3O4 — CID 25455389

IUPACN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c(OC)c1OC
InChIInChI=1S/C23H23F2N3O4/c1-30-20-10-8-14(21(31-2)22(20)32-3)23(29)27-17-5-4-6-18-15(17)12-26-28(18)19-9-7-13(24)11-16(19)25/h7-12,17H,4-6H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyXHIYFIYYKLMTKJ-KRWDZBQOSA-N
MW443.45 g/mol
LogP3.98
Rot. Bonds6

About N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (PubChem CID 25455389) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
PubChem CID25455389
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c(OC)c1OC
InChIInChI=1S/C23H23F2N3O4/c1-30-20-10-8-14(21(31-2)22(20)32-3)23(29)27-17-5-4-6-18-15(17)12-26-28(18)19-9-7-13(24)11-16(19)25/h7-12,17H,4-6H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyXHIYFIYYKLMTKJ-KRWDZBQOSA-N
XLogP3.98
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (CID 25455389) is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c(OC)c1OC.
What is the InChIKey of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is XHIYFIYYKLMTKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-30-20-10-8-14(21(31-2)22(20)32-3)23(29)27-17-5-4-6-18-15(17)12-26-28(18)19-9-7-13(24)11-16(19)25/h7-12,17H,4-6H2,1-3H3,(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 443.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 25455389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).