(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid

C34H34FN5O3 — CID 145178596

IUPAC(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid
SMILES[H]/N=C/C(=C\CCCc1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(C4(C)CC4)n3n2)c(F)c1)C(=O)O
InChIInChI=1S/C34H34FN5O3/c1-21-25-10-6-5-8-23(25)13-16-39(21)32(41)29-18-30(34(2)14-15-34)40-31(37-29)19-28(38-40)26-12-11-22(17-27(26)35)7-3-4-9-24(20-36)33(42)43/h5-6,8-12,17-21,36H,3-4,7,13-16H2,1-2H3,(H,42,43)/b24-9+,36-20+/t21-/m1/s1
InChIKeyKQRYYNFJYYAWGC-HXMUWFAYSA-N
MW579.68 g/mol
LogP6.33
Rot. Bonds9

About (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid

(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid (PubChem CID 145178596) has the molecular formula C34H34FN5O3 and a molecular weight of 579.68 g/mol. Its IUPAC name is (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid
PubChem CID145178596
Molecular FormulaC34H34FN5O3
Molecular Weight579.68 g/mol
Exact Mass579.26
IUPAC Name(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid
SMILES[H]/N=C/C(=C\CCCc1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(C4(C)CC4)n3n2)c(F)c1)C(=O)O
InChIInChI=1S/C34H34FN5O3/c1-21-25-10-6-5-8-23(25)13-16-39(21)32(41)29-18-30(34(2)14-15-34)40-31(37-29)19-28(38-40)26-12-11-22(17-27(26)35)7-3-4-9-24(20-36)33(42)43/h5-6,8-12,17-21,36H,3-4,7,13-16H2,1-2H3,(H,42,43)/b24-9+,36-20+/t21-/m1/s1
InChIKeyKQRYYNFJYYAWGC-HXMUWFAYSA-N
XLogP6.33
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166805253
[2-(2-fluorophenyl)-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 166805404
[7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 153354387
6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431106
CID 163904774
CID 163904774
6-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-5-fluoronaphthalene-2-carboxylic acid
CID 134431110
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
CID 134431238
trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 139400808
6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyridine-3-carboxylic acid
CID 134431146
[7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142600119

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid?
The IUPAC name of (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid (CID 145178596) is (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid.
What is the SMILES notation for (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid?
The canonical SMILES for (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid is [H]/N=C/C(=C\CCCc1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(C4(C)CC4)n3n2)c(F)c1)C(=O)O.
What is the InChIKey of (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid?
The InChIKey is KQRYYNFJYYAWGC-HXMUWFAYSA-N. The full InChI is InChI=1S/C34H34FN5O3/c1-21-25-10-6-5-8-23(25)13-16-39(21)32(41)29-18-30(34(2)14-15-34)40-31(37-29)19-28(38-40)26-12-11-22(17-27(26)35)7-3-4-9-24(20-36)33(42)43/h5-6,8-12,17-21,36H,3-4,7,13-16H2,1-2H3,(H,42,43)/b24-9+,36-20+/t21-/m1/s1.
What are the key properties of (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid?
(E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid has a molecular weight of 579.68 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-fluoro-4-[7-(1-methylcyclopropyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-2-methanimidoylhex-2-enoic acid is sourced from PubChem (CID 145178596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).