N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide

C25H31ClF2N4O3 — CID 166683619

IUPACN-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide
SMILESCCOc1ccc2c(c1Cl)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CC(C(F)F)C3)c1)C2
InChIInChI=1S/C25H31ClF2N4O3/c1-2-35-21-4-3-16-13-32(8-6-20(16)23(21)26)14-19(33)12-30-25(34)15-5-7-29-22(11-15)31-18-9-17(10-18)24(27)28/h3-5,7,11,17-19,24,33H,2,6,8-10,12-14H2,1H3,(H,29,31)(H,30,34)/t17?,18?,19-/m0/s1
InChIKeyGJZZXAAICXRQAI-ACBHZAAOSA-N
MW509.00 g/mol
LogP3.74
Rot. Bonds10

About N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide

N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide (PubChem CID 166683619) has the molecular formula C25H31ClF2N4O3 and a molecular weight of 509.00 g/mol. Its IUPAC name is N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide
PubChem CID166683619
Molecular FormulaC25H31ClF2N4O3
Molecular Weight509.00 g/mol
Exact Mass508.21
IUPAC NameN-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide
SMILESCCOc1ccc2c(c1Cl)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CC(C(F)F)C3)c1)C2
InChIInChI=1S/C25H31ClF2N4O3/c1-2-35-21-4-3-16-13-32(8-6-20(16)23(21)26)14-19(33)12-30-25(34)15-5-7-29-22(11-15)31-18-9-17(10-18)24(27)28/h3-5,7,11,17-19,24,33H,2,6,8-10,12-14H2,1H3,(H,29,31)(H,30,34)/t17?,18?,19-/m0/s1
InChIKeyGJZZXAAICXRQAI-ACBHZAAOSA-N
XLogP3.74
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide (CID 166683619) is N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide is CCOc1ccc2c(c1Cl)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CC(C(F)F)C3)c1)C2.
What is the InChIKey of N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide?
The InChIKey is GJZZXAAICXRQAI-ACBHZAAOSA-N. The full InChI is InChI=1S/C25H31ClF2N4O3/c1-2-35-21-4-3-16-13-32(8-6-20(16)23(21)26)14-19(33)12-30-25(34)15-5-7-29-22(11-15)31-18-9-17(10-18)24(27)28/h3-5,7,11,17-19,24,33H,2,6,8-10,12-14H2,1H3,(H,29,31)(H,30,34)/t17?,18?,19-/m0/s1.
What are the key properties of N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide?
N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide has a molecular weight of 509.00 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(5-chloro-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 166683619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).