3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol

C20H20F4N4O2 — CID 142983623

IUPAC3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol
SMILESCC(C)(CC(CNc1cccc2[nH]ncc12)(N=O)C(F)(F)F)c1c(O)cccc1F
InChIInChI=1S/C20H20F4N4O2/c1-18(2,17-13(21)5-3-8-16(17)29)10-19(28-30,20(22,23)24)11-25-14-6-4-7-15-12(14)9-26-27-15/h3-9,25,29H,10-11H2,1-2H3,(H,26,27)
InChIKeyMTCNDUJIOVKULS-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.25
Rot. Bonds7

About 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol

3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol (PubChem CID 142983623) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol
PubChem CID142983623
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol
SMILESCC(C)(CC(CNc1cccc2[nH]ncc12)(N=O)C(F)(F)F)c1c(O)cccc1F
InChIInChI=1S/C20H20F4N4O2/c1-18(2,17-13(21)5-3-8-16(17)29)10-19(28-30,20(22,23)24)11-25-14-6-4-7-15-12(14)9-26-27-15/h3-9,25,29H,10-11H2,1-2H3,(H,26,27)
InChIKeyMTCNDUJIOVKULS-UHFFFAOYSA-N
XLogP5.25
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 112606607
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CID 87890432
1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol?
The IUPAC name of 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol (CID 142983623) is 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol.
What is the SMILES notation for 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol?
The canonical SMILES for 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol is CC(C)(CC(CNc1cccc2[nH]ncc12)(N=O)C(F)(F)F)c1c(O)cccc1F.
What is the InChIKey of 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol?
The InChIKey is MTCNDUJIOVKULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-18(2,17-13(21)5-3-8-16(17)29)10-19(28-30,20(22,23)24)11-25-14-6-4-7-15-12(14)9-26-27-15/h3-9,25,29H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol?
3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol has a molecular weight of 424.40 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5,5,5-trifluoro-4-[(1H-indazol-4-ylamino)methyl]-2-methyl-4-nitrosopentan-2-yl]phenol is sourced from PubChem (CID 142983623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).