N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide

C25H25FN6O — CID 142750397

IUPACN-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCn1ncc(-c2ccc3cnc(N(F)C(=O)c4ccncc4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C25H25FN6O/c1-30-23(17-31-11-3-2-4-12-31)22(16-29-30)19-5-6-20-15-28-24(14-21(20)13-19)32(26)25(33)18-7-9-27-10-8-18/h5-10,13-16H,2-4,11-12,17H2,1H3
InChIKeyJQHCYGRKRLLYIE-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.55
Rot. Bonds5

About N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide

N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 142750397) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
PubChem CID142750397
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC NameN-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCn1ncc(-c2ccc3cnc(N(F)C(=O)c4ccncc4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C25H25FN6O/c1-30-23(17-31-11-3-2-4-12-31)22(16-29-30)19-5-6-20-15-28-24(14-21(20)13-19)32(26)25(33)18-7-9-27-10-8-18/h5-10,13-16H,2-4,11-12,17H2,1H3
InChIKeyJQHCYGRKRLLYIE-UHFFFAOYSA-N
XLogP4.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cirtuvivint
CID 132056570
Gsk 343
CID 71268957
2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
1-[1-(4-Cyanophenyl)-5-ethylpyrazol-4-ylcarbonyl]-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9957274
(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
[2,3-Dihydro-8-(4-methyl-1-piperazinyl)-1H-pyrrolo[3,2-g]isoquinolin-1-yl]-5-quinolinylmethanone
CID 44404241
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide (CID 142750397) is N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide is Cn1ncc(-c2ccc3cnc(N(F)C(=O)c4ccncc4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide?
The InChIKey is JQHCYGRKRLLYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-30-23(17-31-11-3-2-4-12-31)22(16-29-30)19-5-6-20-15-28-24(14-21(20)13-19)32(26)25(33)18-7-9-27-10-8-18/h5-10,13-16H,2-4,11-12,17H2,1H3.
What are the key properties of N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide?
N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 142750397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).