N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

C28H31FN6O2 — CID 172532287

IUPACN-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCOCCn1nc(C)cc1-c1ccc(C(=O)N(c2nccc3cc(F)cc(C)c23)[C@@H]2CCCNC2)nc1
InChIInChI=1S/C28H31FN6O2/c1-18-13-22(29)15-20-8-10-31-27(26(18)20)35(23-5-4-9-30-17-23)28(36)24-7-6-21(16-32-24)25-14-19(2)33-34(25)11-12-37-3/h6-8,10,13-16,23,30H,4-5,9,11-12,17H2,1-3H3/t23-/m1/s1
InChIKeyHDPBAHCDEQOESR-HSZRJFAPSA-N
MW502.59 g/mol
LogP4.29
Rot. Bonds7

About N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 172532287) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
PubChem CID172532287
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC NameN-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCOCCn1nc(C)cc1-c1ccc(C(=O)N(c2nccc3cc(F)cc(C)c23)[C@@H]2CCCNC2)nc1
InChIInChI=1S/C28H31FN6O2/c1-18-13-22(29)15-20-8-10-31-27(26(18)20)35(23-5-4-9-30-17-23)28(36)24-7-6-21(16-32-24)25-14-19(2)33-34(25)11-12-37-3/h6-8,10,13-16,23,30H,4-5,9,11-12,17H2,1-3H3/t23-/m1/s1
InChIKeyHDPBAHCDEQOESR-HSZRJFAPSA-N
XLogP4.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (CID 172532287) is N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is COCCn1nc(C)cc1-c1ccc(C(=O)N(c2nccc3cc(F)cc(C)c23)[C@@H]2CCCNC2)nc1.
What is the InChIKey of N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is HDPBAHCDEQOESR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-18-13-22(29)15-20-8-10-31-27(26(18)20)35(23-5-4-9-30-17-23)28(36)24-7-6-21(16-32-24)25-14-19(2)33-34(25)11-12-37-3/h6-8,10,13-16,23,30H,4-5,9,11-12,17H2,1-3H3/t23-/m1/s1.
What are the key properties of N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172532287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).