N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide

C23H30F3N5O2 — CID 118552506

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide
SMILESCN(CCNCC(F)(F)F)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
InChIInChI=1S/C23H30F3N5O2/c1-30(11-9-27-16-23(24,25)26)21-12-18(6-8-28-21)22(33)29-13-20(32)15-31-10-7-17-4-2-3-5-19(17)14-31/h2-6,8,12,20,27,32H,7,9-11,13-16H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyOTAMBKUVNZUYAR-FQEVSTJZSA-N
MW465.52 g/mol
LogP1.82
Rot. Bonds10

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide (PubChem CID 118552506) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide
PubChem CID118552506
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide
SMILESCN(CCNCC(F)(F)F)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
InChIInChI=1S/C23H30F3N5O2/c1-30(11-9-27-16-23(24,25)26)21-12-18(6-8-28-21)22(33)29-13-20(32)15-31-10-7-17-4-2-3-5-19(17)14-31/h2-6,8,12,20,27,32H,7,9-11,13-16H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyOTAMBKUVNZUYAR-FQEVSTJZSA-N
XLogP1.82
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide (CID 118552506) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide is CN(CCNCC(F)(F)F)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide?
The InChIKey is OTAMBKUVNZUYAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-30(11-9-27-16-23(24,25)26)21-12-18(6-8-28-21)22(33)29-13-20(32)15-31-10-7-17-4-2-3-5-19(17)14-31/h2-6,8,12,20,27,32H,7,9-11,13-16H2,1H3,(H,29,33)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118552506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).