(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C24H28F4N4O2 — CID 170960044

IUPAC(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C24H28F4N4O2/c1-15-9-17-10-16(23(33)34)3-5-20(17)22(32(15)14-24(26,27)28)21-6-4-18(11-29-21)30-19-12-31(13-19)8-2-7-25/h3-6,10-11,15,19,22,30H,2,7-9,12-14H2,1H3,(H,33,34)/t15-,22+/m1/s1
InChIKeyGWPJCLODNHYDEM-QRQCRPRQSA-N
MW480.51 g/mol
LogP4.13
Rot. Bonds8

About (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 170960044) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID170960044
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Name(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C24H28F4N4O2/c1-15-9-17-10-16(23(33)34)3-5-20(17)22(32(15)14-24(26,27)28)21-6-4-18(11-29-21)30-19-12-31(13-19)8-2-7-25/h3-6,10-11,15,19,22,30H,2,7-9,12-14H2,1H3,(H,33,34)/t15-,22+/m1/s1
InChIKeyGWPJCLODNHYDEM-QRQCRPRQSA-N
XLogP4.13
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

(1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 156894852
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265458
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265491
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1S,3S)-3-methyl-6-(1H-pyrazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265475
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-pyrazol-1-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265503
[(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 166807512
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
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine
CID 174351392
6-[(6S,8R)-5-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 162647586
[(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
(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
6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 166473174

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 170960044) is (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is GWPJCLODNHYDEM-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c1-15-9-17-10-16(23(33)34)3-5-20(17)22(32(15)14-24(26,27)28)21-6-4-18(11-29-21)30-19-12-31(13-19)8-2-7-25/h3-6,10-11,15,19,22,30H,2,7-9,12-14H2,1H3,(H,33,34)/t15-,22+/m1/s1.
What are the key properties of (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 480.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 170960044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).