(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H21FN4O2 — CID 126445002

IUPAC(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCc1cc(CNC(=O)N2CCc3ccc(F)cc3[C@@H]2C)[nH]n1
InChIInChI=1S/C17H21FN4O2/c1-11-16-7-13(18)4-3-12(16)5-6-22(11)17(23)19-9-14-8-15(10-24-2)21-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyAJRHQMYVBLCTIB-NSHDSACASA-N
MW332.38 g/mol
LogP2.52
Rot. Bonds4

About (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126445002) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126445002
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCc1cc(CNC(=O)N2CCc3ccc(F)cc3[C@@H]2C)[nH]n1
InChIInChI=1S/C17H21FN4O2/c1-11-16-7-13(18)4-3-12(16)5-6-22(11)17(23)19-9-14-8-15(10-24-2)21-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyAJRHQMYVBLCTIB-NSHDSACASA-N
XLogP2.52
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126445002) is (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COCc1cc(CNC(=O)N2CCc3ccc(F)cc3[C@@H]2C)[nH]n1.
What is the InChIKey of (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is AJRHQMYVBLCTIB-NSHDSACASA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11-16-7-13(18)4-3-12(16)5-6-22(11)17(23)19-9-14-8-15(10-24-2)21-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,21)/t11-/m0/s1.
What are the key properties of (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126445002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).