2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C27H25F6N3O2 — CID 11992521

IUPAC2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C27H25F6N3O2/c1-25(2,19-11-16(28)8-10-24(19)38-3)14-26(37,27(31,32)33)15-34-21-5-4-6-22-18(21)13-35-36(22)23-9-7-17(29)12-20(23)30/h4-13,34,37H,14-15H2,1-3H3
InChIKeyFPYZCDPMQNHRSZ-UHFFFAOYSA-N
MW537.50 g/mol
LogP6.52
Rot. Bonds8

About 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 11992521) has the molecular formula C27H25F6N3O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID11992521
Molecular FormulaC27H25F6N3O2
Molecular Weight537.50 g/mol
Exact Mass537.19
IUPAC Name2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C27H25F6N3O2/c1-25(2,19-11-16(28)8-10-24(19)38-3)14-26(37,27(31,32)33)15-34-21-5-4-6-22-18(21)13-35-36(22)23-9-7-17(29)12-20(23)30/h4-13,34,37H,14-15H2,1-3H3
InChIKeyFPYZCDPMQNHRSZ-UHFFFAOYSA-N
XLogP6.52
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 11992521) is 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1F)C(F)(F)F.
What is the InChIKey of 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is FPYZCDPMQNHRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O2/c1-25(2,19-11-16(28)8-10-24(19)38-3)14-26(37,27(31,32)33)15-34-21-5-4-6-22-18(21)13-35-36(22)23-9-7-17(29)12-20(23)30/h4-13,34,37H,14-15H2,1-3H3.
What are the key properties of 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 537.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,4-difluorophenyl)indazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 11992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).