N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

C26H22F6N4O2 — CID 44517735

IUPACN-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C26H22F6N4O2/c1-2-35(24(37)23-19(28)5-3-6-20(23)29)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(27)10-12-17/h3-13,33,38H,2,14-15H2,1H3
InChIKeyPOBPWPMHJQHFCB-UHFFFAOYSA-N
MW536.48 g/mol
LogP5.31
Rot. Bonds8

About N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (PubChem CID 44517735) has the molecular formula C26H22F6N4O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
PubChem CID44517735
Molecular FormulaC26H22F6N4O2
Molecular Weight536.48 g/mol
Exact Mass536.16
IUPAC NameN-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C26H22F6N4O2/c1-2-35(24(37)23-19(28)5-3-6-20(23)29)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(27)10-12-17/h3-13,33,38H,2,14-15H2,1H3
InChIKeyPOBPWPMHJQHFCB-UHFFFAOYSA-N
XLogP5.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The IUPAC name of N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (CID 44517735) is N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(F)cccc1F.
What is the InChIKey of N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The InChIKey is POBPWPMHJQHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O2/c1-2-35(24(37)23-19(28)5-3-6-20(23)29)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(27)10-12-17/h3-13,33,38H,2,14-15H2,1H3.
What are the key properties of N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide has a molecular weight of 536.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 44517735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).