N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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 146265473

IUPACN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
SMILESC[C@H]1Cc2cc(-c3cnoc3)ccc2[C@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=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/t17-,25+/m0/s1
InChIKeyHXLSETIXKWXXHQ-SSOJOUAXSA-N
MW503.54 g/mol
LogP5.09
Rot. Bonds8

About N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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-[(1R,3S)-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 146265473) 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-[(1R,3S)-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 NameN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
PubChem CID146265473
Molecular FormulaC26H29F4N5O
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC NameN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
SMILESC[C@H]1Cc2cc(-c3cnoc3)ccc2[C@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=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/t17-,25+/m0/s1
InChIKeyHXLSETIXKWXXHQ-SSOJOUAXSA-N
XLogP5.09
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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-[(1R,3S)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine (CID 146265473) is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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-[(1R,3S)-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-[(1R,3S)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine is C[C@H]1Cc2cc(-c3cnoc3)ccc2[C@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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-SSOJOUAXSA-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/t17-,25+/m0/s1.
What are the key properties of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3S)-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-[(1R,3S)-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-[(1R,3S)-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 146265473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).