3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal

C26H31F4N5O — CID 162614050

IUPAC3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal
SMILESC[C@@H]1Cc2cc(C(C=O)=CN)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N5O/c1-17-9-19-10-18(20(11-31)15-36)3-5-23(19)25(35(17)16-26(28,29)30)24-6-4-21(12-32-24)33-22-13-34(14-22)8-2-7-27/h3-6,10-12,15,17,22,25,33H,2,7-9,13-14,16,31H2,1H3/t17-,25+/m1/s1
InChIKeyACTXBRMBNDRJSL-NSYGIPOTSA-N
MW505.56 g/mol
LogP3.93
Rot. Bonds9

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

3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal (PubChem CID 162614050) has the molecular formula C26H31F4N5O and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal.

Molecular Properties

Compound Name3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal
PubChem CID162614050
Molecular FormulaC26H31F4N5O
Molecular Weight505.56 g/mol
Exact Mass505.25
IUPAC Name3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal
SMILESC[C@@H]1Cc2cc(C(C=O)=CN)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N5O/c1-17-9-19-10-18(20(11-31)15-36)3-5-23(19)25(35(17)16-26(28,29)30)24-6-4-21(12-32-24)33-22-13-34(14-22)8-2-7-27/h3-6,10-12,15,17,22,25,33H,2,7-9,13-14,16,31H2,1H3/t17-,25+/m1/s1
InChIKeyACTXBRMBNDRJSL-NSYGIPOTSA-N
XLogP3.93
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal?
The IUPAC name of 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal (CID 162614050) is 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal.
What is the SMILES notation for 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal?
The canonical SMILES for 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal is C[C@@H]1Cc2cc(C(C=O)=CN)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal?
The InChIKey is ACTXBRMBNDRJSL-NSYGIPOTSA-N. The full InChI is InChI=1S/C26H31F4N5O/c1-17-9-19-10-18(20(11-31)15-36)3-5-23(19)25(35(17)16-26(28,29)30)24-6-4-21(12-32-24)33-22-13-34(14-22)8-2-7-27/h3-6,10-12,15,17,22,25,33H,2,7-9,13-14,16,31H2,1H3/t17-,25+/m1/s1.
What are the key properties of 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal?
3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal has a molecular weight of 505.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1S,3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enal is sourced from PubChem (CID 162614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).