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

C20H20F3N3OS — CID 141153481

IUPAC2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
SMILESOC(CNc1cccc2[nH]ncc12)(CC1CSCc2ccccc21)C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)19(27,8-14-11-28-10-13-4-1-2-5-15(13)14)12-24-17-6-3-7-18-16(17)9-25-26-18/h1-7,9,14,24,27H,8,10-12H2,(H,25,26)
InChIKeyMEPWVMKAFBAXEG-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.69
Rot. Bonds5

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

2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol (PubChem CID 141153481) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
PubChem CID141153481
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC Name2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol
SMILESOC(CNc1cccc2[nH]ncc12)(CC1CSCc2ccccc21)C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)19(27,8-14-11-28-10-13-4-1-2-5-15(13)14)12-24-17-6-3-7-18-16(17)9-25-26-18/h1-7,9,14,24,27H,8,10-12H2,(H,25,26)
InChIKeyMEPWVMKAFBAXEG-UHFFFAOYSA-N
XLogP4.69
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.69
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-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol (CID 141153481) is 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The canonical SMILES for 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol is OC(CNc1cccc2[nH]ncc12)(CC1CSCc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
The InChIKey is MEPWVMKAFBAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c21-20(22,23)19(27,8-14-11-28-10-13-4-1-2-5-15(13)14)12-24-17-6-3-7-18-16(17)9-25-26-18/h1-7,9,14,24,27H,8,10-12H2,(H,25,26).
What are the key properties of 2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol?
2-(3,4-dihydro-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol has a molecular weight of 407.46 g/mol, XLogP of 4.69, 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-1H-isothiochromen-4-ylmethyl)-1,1,1-trifluoro-3-(1H-indazol-4-ylamino)propan-2-ol is sourced from PubChem (CID 141153481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).