2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol

C20H20F3N3O2 — CID 11956525

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
SMILESOC(CNc1cccc2[nH]ncc12)(CC1CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)19(27,10-13-8-9-28-18-7-2-1-4-14(13)18)12-24-16-5-3-6-17-15(16)11-25-26-17/h1-7,11,13,24,27H,8-10,12H2,(H,25,26)
InChIKeyOXSZGBNASYDFRV-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.22
Rot. Bonds5

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol (PubChem CID 11956525) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
PubChem CID11956525
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
SMILESOC(CNc1cccc2[nH]ncc12)(CC1CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)19(27,10-13-8-9-28-18-7-2-1-4-14(13)18)12-24-16-5-3-6-17-15(16)11-25-26-17/h1-7,11,13,24,27H,8-10,12H2,(H,25,26)
InChIKeyOXSZGBNASYDFRV-UHFFFAOYSA-N
XLogP4.22
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol (CID 11956525) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol is OC(CNc1cccc2[nH]ncc12)(CC1CCOc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The InChIKey is OXSZGBNASYDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)19(27,10-13-8-9-28-18-7-2-1-4-14(13)18)12-24-16-5-3-6-17-15(16)11-25-26-17/h1-7,11,13,24,27H,8-10,12H2,(H,25,26).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol has a molecular weight of 391.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol is sourced from PubChem (CID 11956525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).