1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol

C21H22F3N3O2 — CID 11956584

IUPAC1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
SMILESCC1(CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)CCOc2ccccc21
InChIInChI=1S/C21H22F3N3O2/c1-19(9-10-29-18-8-3-2-5-15(18)19)12-20(28,21(22,23)24)13-25-16-6-4-7-17-14(16)11-26-27-17/h2-8,11,25,28H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyTZCHGXIOCFFZCA-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.40
Rot. Bonds5

About 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol

1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol (PubChem CID 11956584) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
PubChem CID11956584
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
SMILESCC1(CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)CCOc2ccccc21
InChIInChI=1S/C21H22F3N3O2/c1-19(9-10-29-18-8-3-2-5-15(18)19)12-20(28,21(22,23)24)13-25-16-6-4-7-17-14(16)11-26-27-17/h2-8,11,25,28H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyTZCHGXIOCFFZCA-UHFFFAOYSA-N
XLogP4.40
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol (CID 11956584) is 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol is CC1(CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)CCOc2ccccc21.
What is the InChIKey of 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol?
The InChIKey is TZCHGXIOCFFZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-19(9-10-29-18-8-3-2-5-15(18)19)12-20(28,21(22,23)24)13-25-16-6-4-7-17-14(16)11-26-27-17/h2-8,11,25,28H,9-10,12-13H2,1H3,(H,26,27).
What are the key properties of 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol?
1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol has a molecular weight of 405.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-3-(4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol is sourced from PubChem (CID 11956584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).