(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine

C21H20FN3O — CID 124619534

IUPAC(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc([C@H](NCC2=Cc3ccccc3OC2)c2ccc(F)cc2)cn1
InChIInChI=1S/C21H20FN3O/c1-25-13-18(12-24-25)21(16-6-8-19(22)9-7-16)23-11-15-10-17-4-2-3-5-20(17)26-14-15/h2-10,12-13,21,23H,11,14H2,1H3/t21-/m1/s1
InChIKeyJSVKUHBTADZDHK-OAQYLSRUSA-N
MW349.41 g/mol
LogP3.71
Rot. Bonds5

About (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine

(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 124619534) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID124619534
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc([C@H](NCC2=Cc3ccccc3OC2)c2ccc(F)cc2)cn1
InChIInChI=1S/C21H20FN3O/c1-25-13-18(12-24-25)21(16-6-8-19(22)9-7-16)23-11-15-10-17-4-2-3-5-20(17)26-14-15/h2-10,12-13,21,23H,11,14H2,1H3/t21-/m1/s1
InChIKeyJSVKUHBTADZDHK-OAQYLSRUSA-N
XLogP3.71
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
CID 124619528
N-tert-butyl-2-[[(R)-(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 124618010
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 71968624
N-[(R)-(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]furan-2-sulfonamide
CID 124620906
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107288998
1-(5-fluoro-2-pyridinyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 79713609
(2R)-1-[[(R)-(4-fluorophenyl)-(furan-2-yl)methyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 99854332
(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 166323380
1-(4-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43225777
2-(2H-chromen-3-ylmethylamino)ethanol
CID 115630406
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497242
1-(4-fluorophenyl)-1-phenyl-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000493

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine (CID 124619534) is (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine is Cn1cc([C@H](NCC2=Cc3ccccc3OC2)c2ccc(F)cc2)cn1.
What is the InChIKey of (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is JSVKUHBTADZDHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-25-13-18(12-24-25)21(16-6-8-19(22)9-7-16)23-11-15-10-17-4-2-3-5-20(17)26-14-15/h2-10,12-13,21,23H,11,14H2,1H3/t21-/m1/s1.
What are the key properties of (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
(1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 349.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2H-chromen-3-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 124619534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).