N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide

C24H30F3N5O3 — CID 118552578

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)16-31-9-6-21(7-10-31)35-22-11-19(12-29-30-22)23(34)28-13-20(33)15-32-8-5-17-3-1-2-4-18(17)14-32/h1-4,11-12,20-21,33H,5-10,13-16H2,(H,28,34)/t20-/m0/s1
InChIKeyKBOQZOIPMKBMGA-FQEVSTJZSA-N
MW493.53 g/mol
LogP2.03
Rot. Bonds8

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide (PubChem CID 118552578) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide
PubChem CID118552578
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)16-31-9-6-21(7-10-31)35-22-11-19(12-29-30-22)23(34)28-13-20(33)15-32-8-5-17-3-1-2-4-18(17)14-32/h1-4,11-12,20-21,33H,5-10,13-16H2,(H,28,34)/t20-/m0/s1
InChIKeyKBOQZOIPMKBMGA-FQEVSTJZSA-N
XLogP2.03
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 139296989
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide (CID 118552578) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(OC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide?
The InChIKey is KBOQZOIPMKBMGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c25-24(26,27)16-31-9-6-21(7-10-31)35-22-11-19(12-29-30-22)23(34)28-13-20(33)15-32-8-5-17-3-1-2-4-18(17)14-32/h1-4,11-12,20-21,33H,5-10,13-16H2,(H,28,34)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide is sourced from PubChem (CID 118552578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).