N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide

C20H23FN4O — CID 152995194

IUPACN-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
SMILESCn1cc(-c2ccc3c(c2)C(C(=O)N[C@@H]2CCCC[C@H]2F)=NCC3)cn1
InChIInChI=1S/C20H23FN4O/c1-25-12-15(11-23-25)14-7-6-13-8-9-22-19(16(13)10-14)20(26)24-18-5-3-2-4-17(18)21/h6-7,10-12,17-18H,2-5,8-9H2,1H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyUXBJBQVHMDDHFD-QZTJIDSGSA-N
MW354.43 g/mol
LogP2.83
Rot. Bonds3

About N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide

N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 152995194) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
PubChem CID152995194
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC NameN-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
SMILESCn1cc(-c2ccc3c(c2)C(C(=O)N[C@@H]2CCCC[C@H]2F)=NCC3)cn1
InChIInChI=1S/C20H23FN4O/c1-25-12-15(11-23-25)14-7-6-13-8-9-22-19(16(13)10-14)20(26)24-18-5-3-2-4-17(18)21/h6-7,10-12,17-18H,2-5,8-9H2,1H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyUXBJBQVHMDDHFD-QZTJIDSGSA-N
XLogP2.83
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
CID 139448764
N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
CID 153337278
(1R)-2-fluoro-N-[1-[7-fluoro-5-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethenyl]cyclohexan-1-amine
CID 139448778
2-[8-[(1R,2S)-2-fluorocyclohexyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170041493
N-cyclopentyl-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 160652856
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 162772141
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772163
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482851
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772225
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157423852

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide (CID 152995194) is N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide is Cn1cc(-c2ccc3c(c2)C(C(=O)N[C@@H]2CCCC[C@H]2F)=NCC3)cn1.
What is the InChIKey of N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is UXBJBQVHMDDHFD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-25-12-15(11-23-25)14-7-6-13-8-9-22-19(16(13)10-14)20(26)24-18-5-3-2-4-17(18)21/h6-7,10-12,17-18H,2-5,8-9H2,1H3,(H,24,26)/t17-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-fluorocyclohexyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 152995194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).