N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine

C26H29F4N5O — CID 146265448

About N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine (PubChem CID 146265448) has the molecular formula C26H29F4N5O and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
• PubChem CID: 146265448
• Molecular Formula: C26H29F4N5O
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
• SMILES: CC1Cc2cc(-c3cnoc3)ccc2C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
• InChI: InChI=1S/C26H29F4N5O/c1-17-9-19-10-18(20-11-32-36-15-20)3-5-23(19)25(35(17)16-26(28,29)30)24-6-4-21(12-31-24)33-22-13-34(14-22)8-2-7-27/h3-6,10-12,15,17,22,25,33H,2,7-9,13-14,16H2,1H3
• InChIKey: HXLSETIXKWXXHQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 57.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine?

The IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine (CID 146265448) is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine.

What is the SMILES notation for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine?

The canonical SMILES for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine is CC1Cc2cc(-c3cnoc3)ccc2C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.

What is the InChIKey of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine?

The InChIKey is HXLSETIXKWXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O/c1-17-9-19-10-18(20-11-32-36-15-20)3-5-23(19)25(35(17)16-26(28,29)30)24-6-4-21(12-31-24)33-22-13-34(14-22)8-2-7-27/h3-6,10-12,15,17,22,25,33H,2,7-9,13-14,16H2,1H3.

What are the key properties of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine?

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine has a molecular weight of 503.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine is sourced from PubChem (CID 146265448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).