(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

C26H27F8N3O2 — CID 165147534

IUPAC(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2c(F)cc(N[C@H]4CCN(CCCF)C4)cc2F)N1CC(F)(F)F)OC(F)(F)O3
InChIInChI=1S/C26H27F8N3O2/c1-14-7-15-8-21-22(39-26(33,34)38-21)11-18(15)24(37(14)13-25(30,31)32)23-19(28)9-17(10-20(23)29)35-16-3-6-36(12-16)5-2-4-27/h8-11,14,16,24,35H,2-7,12-13H2,1H3/t14-,16+,24+/m1/s1
InChIKeyOHXIQJSERFRROF-OZYPNJIESA-N
MW565.51 g/mol
LogP6.03
Rot. Bonds7

About (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 165147534) has the molecular formula C26H27F8N3O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
PubChem CID165147534
Molecular FormulaC26H27F8N3O2
Molecular Weight565.51 g/mol
Exact Mass565.20
IUPAC Name(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2c(F)cc(N[C@H]4CCN(CCCF)C4)cc2F)N1CC(F)(F)F)OC(F)(F)O3
InChIInChI=1S/C26H27F8N3O2/c1-14-7-15-8-21-22(39-26(33,34)38-21)11-18(15)24(37(14)13-25(30,31)32)23-19(28)9-17(10-20(23)29)35-16-3-6-36(12-16)5-2-4-27/h8-11,14,16,24,35H,2-7,12-13H2,1H3/t14-,16+,24+/m1/s1
InChIKeyOHXIQJSERFRROF-OZYPNJIESA-N
XLogP6.03
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine with MolForge

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Related Compounds

N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]pyridin-3-amine
CID 170264702
(3S)-N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydroimidazo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167431762
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 166807503
(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 175042907
(3S)-1-(3-fluoropropyl)-N-[4-methyl-4-[(5R,7R)-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]cyclohexa-1,5-dien-1-yl]pyrrolidin-3-amine
CID 170264884
[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 156894826
(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 165147506
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
(1S,3R)-1-[2,6-difluoro-4-[[3-(3-fluoropropyl)cyclobutyl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 174194335
(2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid
CID 170959876
1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 162567665

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 165147534) is (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2cc3c(cc2[C@@H](c2c(F)cc(N[C@H]4CCN(CCCF)C4)cc2F)N1CC(F)(F)F)OC(F)(F)O3.
What is the InChIKey of (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The InChIKey is OHXIQJSERFRROF-OZYPNJIESA-N. The full InChI is InChI=1S/C26H27F8N3O2/c1-14-7-15-8-21-22(39-26(33,34)38-21)11-18(15)24(37(14)13-25(30,31)32)23-19(28)9-17(10-20(23)29)35-16-3-6-36(12-16)5-2-4-27/h8-11,14,16,24,35H,2-7,12-13H2,1H3/t14-,16+,24+/m1/s1.
What are the key properties of (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 565.51 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 165147534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).