[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H25FN4O — CID 155319279

IUPAC[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nn(-c3ccc(N)cc3F)cc2c1
InChIInChI=1S/C27H25FN4O/c1-16-22-5-3-2-4-17(22)10-11-31(16)27(33)19-12-20-15-32(25-9-8-21(29)14-24(25)28)30-26(20)23(13-19)18-6-7-18/h2-5,8-9,12-16,18H,6-7,10-11,29H2,1H3/t16-/m1/s1
InChIKeyUHAYEKRQNZIQLH-MRXNPFEDSA-N
MW440.52 g/mol
LogP5.38
Rot. Bonds3

About [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 155319279) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID155319279
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nn(-c3ccc(N)cc3F)cc2c1
InChIInChI=1S/C27H25FN4O/c1-16-22-5-3-2-4-17(22)10-11-31(16)27(33)19-12-20-15-32(25-9-8-21(29)14-24(25)28)30-26(20)23(13-19)18-6-7-18/h2-5,8-9,12-16,18H,6-7,10-11,29H2,1H3/t16-/m1/s1
InChIKeyUHAYEKRQNZIQLH-MRXNPFEDSA-N
XLogP5.38
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 147262789
(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
CID 171574164
1-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]pyrazole-4-carboxamide
CID 156778434
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366
[8-cyclopropyl-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-6-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 146638106
[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155724770
ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate
CID 146638146
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120631607
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
furan-3-yl-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53194905
1-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]-N-methylsulfonylazetidine-3-carboxamide
CID 146638104

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 155319279) is [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nn(-c3ccc(N)cc3F)cc2c1.
What is the InChIKey of [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UHAYEKRQNZIQLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-16-22-5-3-2-4-17(22)10-11-31(16)27(33)19-12-20-15-32(25-9-8-21(29)14-24(25)28)30-26(20)23(13-19)18-6-7-18/h2-5,8-9,12-16,18H,6-7,10-11,29H2,1H3/t16-/m1/s1.
What are the key properties of [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 440.52 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-2-fluorophenyl)-7-cyclopropylindazol-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 155319279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).