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

C26H30F4N6 — CID 146265475

IUPACN-[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
SMILESC[C@H]1Cc2cc(-c3ccn[nH]3)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H30F4N6/c1-17-11-19-12-18(23-7-9-32-34-23)3-5-22(19)25(36(17)16-26(28,29)30)24-6-4-20(13-31-24)33-21-14-35(15-21)10-2-8-27/h3-7,9,12-13,17,21,25,33H,2,8,10-11,14-16H2,1H3,(H,32,34)/t17-,25-/m0/s1
InChIKeyIUUNCXKRUMQVPR-GKVSMKOHSA-N
MW502.56 g/mol
LogP4.83
Rot. Bonds8

About 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

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 (PubChem CID 146265475) has the molecular formula C26H30F4N6 and a molecular weight of 502.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID146265475
Molecular FormulaC26H30F4N6
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC NameN-[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
SMILESC[C@H]1Cc2cc(-c3ccn[nH]3)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H30F4N6/c1-17-11-19-12-18(23-7-9-32-34-23)3-5-22(19)25(36(17)16-26(28,29)30)24-6-4-20(13-31-24)33-21-14-35(15-21)10-2-8-27/h3-7,9,12-13,17,21,25,33H,2,8,10-11,14-16H2,1H3,(H,32,34)/t17-,25-/m0/s1
InChIKeyIUUNCXKRUMQVPR-GKVSMKOHSA-N
XLogP4.83
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Cc2cc(-c3ccn[nH]3)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-[(1S,3S)-3-methyl-6-(1H-pyrazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine?
The InChIKey is IUUNCXKRUMQVPR-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H30F4N6/c1-17-11-19-12-18(23-7-9-32-34-23)3-5-22(19)25(36(17)16-26(28,29)30)24-6-4-20(13-31-24)33-21-14-35(15-21)10-2-8-27/h3-7,9,12-13,17,21,25,33H,2,8,10-11,14-16H2,1H3,(H,32,34)/t17-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146265475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).