N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine

C21H20F4N4O — CID 170958599

IUPACN-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine
SMILESF[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1
InChIInChI=1S/C21H20F4N4O/c22-13-8-9-28(10-13)18-12-30-19-7-2-1-4-14(19)20(18)26-16-5-3-6-17-15(16)11-29(27-17)21(23,24)25/h1-7,11,13,18,20,26H,8-10,12H2/t13-,18-,20-/m0/s1
InChIKeyJXTJYKKZAWVTBW-GMVOTWDCSA-N
MW420.41 g/mol
LogP4.47
Rot. Bonds3

About N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine

N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine (PubChem CID 170958599) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine
PubChem CID170958599
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC NameN-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine
SMILESF[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1
InChIInChI=1S/C21H20F4N4O/c22-13-8-9-28(10-13)18-12-30-19-7-2-1-4-14(19)20(18)26-16-5-3-6-17-15(16)11-29(27-17)21(23,24)25/h1-7,11,13,18,20,26H,8-10,12H2/t13-,18-,20-/m0/s1
InChIKeyJXTJYKKZAWVTBW-GMVOTWDCSA-N
XLogP4.47
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine?
The IUPAC name of N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine (CID 170958599) is N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine.
What is the SMILES notation for N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine?
The canonical SMILES for N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine is F[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine?
The InChIKey is JXTJYKKZAWVTBW-GMVOTWDCSA-N. The full InChI is InChI=1S/C21H20F4N4O/c22-13-8-9-28(10-13)18-12-30-19-7-2-1-4-14(19)20(18)26-16-5-3-6-17-15(16)11-29(27-17)21(23,24)25/h1-7,11,13,18,20,26H,8-10,12H2/t13-,18-,20-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine?
N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine has a molecular weight of 420.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine is sourced from PubChem (CID 170958599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).